Chemistry International

INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY Plastic post-Nairobi NFDI4Chem—A Research Data Network The News Magazine of IUPAC International CHEMISTRY January-March 2023 Volume 45 No. 1

The News Magazine of the International Union of Pure and Applied Chemistry (IUPAC)

All information regarding notes for contributors, subscriptions, Access, back volumes and orders is available online at www.degruyter.com/ci

Managing Editor: Fabienne Meyers

IUPAC, c/o Department of Chemistry Boston University

Metcalf Center for Science and Engineering 590 Commonwealth Ave. Boston, MA 02215, USA E-mail: edit.ci@iupac.org Phone: +1 617 358 0410

Design/Production: Stuart Wilson

Chemistry International

Chemistry International (ISSN 0193-6484) is published 4 times annually in January, April, July, and October by De Gruyter, Inc., 121 High St., 3rd Floor, Boston, MA 02110 on behalf of IUPAC. See https://iupac.org/what-we-do/journals/chemistry-international/ or https://www.degruyter.com/ci for more information.

ISSN 0193-6484, eISSN 1365-2192

Cover: Plastic pollution has been a serious environmental problem of global concern for quite some time. How to solve the problem was vigorously discussed at a UN conference in Nairobi, Kenya in March 2022, and before the assembly adjourned, an ambitious international agreement to end plastic pollution was concluded. To reach this goal will be very demanding and require significant efforts from many, including IUPAC. See feature by Leiv Sydnes page 4. Photo by Vivianne Lemay on UnSplash.

Secretary General’s Column

Beginnings, Reviews, and Rejuvenation by Richard Hartshorn 2

Features

Plastic post-Nairobi needs IUPAC involvement by Leiv K. Sydnes 4

NFDI4Chem—A Research Data Network for International Chemistry 8 by Christoph Steinbeck, Oliver Koepler, Sonja Herres-Pawlis, Felix Bach, Nicole Jung, Matthias Razum, Johannes C. Liermann, and Steffen Neumann

WorldFAIR Chemistry: Making IUPAC Assets FAIR by Leah McEwen 14 and Fatima Mustafa Conformity Assessment of a Substance or Material Q&A with Ilya Kuselman 18

IUPAC Wire

IUPAC is seeking Expressions of Interest to host the General 20 Assembly and World Chemistry Congress in the year 2029

IUPAC Awards in Analytical Chemistry—Call for nominations 20 2023 IUPAC-Solvay International Award For Young Chemists— 20 Call For Applicants

IUPAC-Zhejiang NHU International Award For Advancements 21 In Green Chemistry—Call For Nominations

IUPAC Elections for the 2024–2025 Term 22

IUPAC welcomes its new Executive Director, Dr. Greta Heydenrych 22 IUPAC scientific journal PAC names Ganesan interim editor 23 Best Practices in Chemistry Education and Around e-Waste 23 Erratum 23

Project Place

Introducing the IUPAC Seal of Approval for a wider adoption 24 of IUPAC recommended symbols, terminology and nomenclature: Stage 1—Symbols

Effective teaching tools and methods to learn about e-waste 24 A Collection of Experimental Standard Procedures in Synthetic 24 Photochemistry

Making an imPACt

A brief guide to polymerization terminology 27 (IUPAC Technical Report) (reprint insert p.29)

IUGS–IUPAC recommendations and status reports on the 27 half-lives of 87Rb, 146Sm, 147Sm, 234U, 235U, and 238U (IUPAC Technical Report)

Terminology for chain polymerization 27 (IUPAC Recommendations 2021)

Pesticide soil microbial toxicity: 27 setting the scene for a new pesticide risk assessment for soil microorganisms (IUPAC Technical Report)

Specification of International Chemical Identifier (InChI) QR 28 codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)

Conference Call

Chemistry Education (ICCE 2022) 31

ICCE—a short historical perspective 36

Green Chemistry in Greece 40

Theoretical and Computational Chemistry (WATOC 2020) 41 Assessment of Performance and Uncertainty in Qualitative 46 Chemical Analysis

Polymer Synthesis 51

CHEMISTRY

International January–March 2023 Volume 45 No. 1

Your Calendar 52

Mark

Secretary General's Column

Beginnings, Reviews, and Rejuvenation

by Richard Hartshorn

Like most organisations, IUPAC has its rhythms of operation, and for us that constant beat is the cycle of the biennium. Our beat is governed by the two-yearly terms for positions and budgets that ensure that we are always bringing in new ideas and people, refreshing our leadership, examining our progress, and plotting our way forward.

This time, however, I would argue that the biennium will be special. We are about to begin the cycle of elections for this biennium, and those elected will have some special challenges: challenges that will provide the opportunity to set a new direction for IUPAC in a way that has not been done before; challenges that will have extra importance from it being the first time we are doing so.

In this article, I will provide some important context for these challenges, explain why they are especially significant, and outline how YOU can be involved in shaping IUPAC for years to come.

The Context

As many of you will be aware, we have a new beginning through the appointment of Greta Heydenrych as IUPAC Executive Director, succeeding Lynn Soby, and I want to thank Lynn for her years of sterling service leading the Secretariat. You can read more on page 22. We are also in the middle of an extensive review process for IUPAC, and this will lead to rejuvenation of the organisation, both through bringing in new people, and through examining anew just what we do and how we go about doing it.

The IUPAC Council, at its meeting in Paris, in 2019, asked for a formal review of IUPAC and the way it operates. It was seen as vital that IUPAC should find a way to sustain its activities over the long term, and to ensure that it remains relevant as a scientific organisation. The key proposals involved a separation of governance from management of operations, and the consequent recommendation that we establish an Executive Board for governance, and a Science Board for determining the direction of our scientific activities and overseeing their management. These recommendations were accepted by Council in 2021.

At the recent special meeting of Council (held virtually 4 June 2022), revised Statutes and By-Laws were approved, and these prescribe the exact nature of the new governance structure for IUPAC, and how it should be established. (see also iupac.org/iupacready/) It is our job, collectively, to make this happen. The 2023 election process will be central to that task.

Elections

For many years we have elected a Vice President (who is also President-elect) at Council meetings, along with other officer positions as they fall vacant. Last biennium we elected a new Treasurer (Wolfram Koch), and this biennium you will be asked to elect my successor as Secretary General. I invite you to consider nominating those of your colleagues whom you believe would be excellent in those roles. In the case of Secretary General, my advice would be that you look for people who already have deep knowledge of the scope and operations of IUPAC. Certainly, if you would like to know more about the Secretary General role, I would be very pleased to answer any questions that you may have (rhartshorn@iupac.org).

Through the first half of 2023, there will also be an opportunity to shape the committees that run our sub-disciplinary activities. Thus nominations will also be invited for roles (Titular Members and Associate Members) in our Divisions and Standing Committees, as we seek motivated expert volunteers to take on and lead our scientific work. (see more about these elections p. 22) I note here that there is a major thrust towards digitalisation of IUPAC activities, and that we are dreadfully short of people with knowledge and expertise in that space (as well as in a specific area of chemistry). If that is you, we need you to be nominated/elected!

New Roles in the New Structure

This election cycle will be special in that we will be electing members of the inaugural Executive Board and Science Board. The IUPAC Council has responsibility for filling six elected positions on the Executive Board and five elected positions on the Science Board. Once again, we seek your input in identifying suitable people for these roles. Governance experience and knowledge of IUPAC and its activities would clearly be welcome in nominees for the Executive Board. By contrast, the review report that led to the new structure was explicit about the desirability of having Science Board members with an external perspective in addition to people who are active in IUPAC. We need to give the wider chemistry community a voice in what

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we do. Of course, in all of that, we hope to attain a degree of diversity that we can be proud of in a modern international organisation.

More Reviews and Thank Yous

One of the first jobs the new Science Board will have is to undertake a review of the IUPAC science portfolio and the organisational structures through which we do that science. In the biennia before Covid, IUPAC was running deficit budgets and there were significant cash-flow challenges associated with the timing of national subscription payments (which were often made late in the year) in relation to the timing of our costs (which are spread through the year). Travel disruption through Covid meant that IUPAC costs were reduced significantly, and this certainly reduced the financial pressure on the Union. Now that travel is returning, however, we need to examine ways in which we can organise our science in a more sustainable way.

In addition, we are also beginning an examination of our key scientific journal, Pure and Applied Chemistry

(PAC), to assess the form it should have in order that IUPAC can best deliver on its vision to be the indispensable worldwide resource for chemistry. And this brings me to both another new beginning, as Professor Ganesan has been appointed interim editor of PAC while this review is being undertaken, and another thank you, to Professor Hugh Burrows, the outgoing editor. Hugh has been one of our hardest-working volunteers, and we are very grateful indeed for the years he has given us.

Finally, I want to thank those people who served on the selection panels for the Executive Director and PAC Editor roles, the fantastic staff of the Secretariat, and all of the volunteers who contribute their time and expertise to IUPAC work.

Richard Hartshorn <richard.hartshorn@canterbury.ac.nz> has been involved in IUPAC since the late 1990s, initially with the Inorganic Chemistry Division and then with the Chemical Nomenclature and Structure Representation Division (as President in 2010-2013). He has served as Secretary General since January 2016 and will retire of this function at the end of 2023.

The IUPAC Global Women’s Breakfast was born during the International Year of Chemistry in 2011, and it was reborn in 2019 during the International Year of the Periodic Table. Since 2019, the GWB has grown into an annual event in February of each year in support of the United Nations Day of Women and Girls in Science.

The goal is to build a network of women and men in support of closing the Gender Gap in Science.

In 2022, more than 30,000 people participated in 400 breakfast events in 75 countries.

We invite women and men from all science disciplines to organize breakfast events on 14 February 2023 as part of the IYBSSD.

Go to iupac.org/gwb to register your event today.

Le petit-déjeuner mondial des femmes de l'IUPAC est né lors de l'Année internationale de la chimie en 2011, et réétabli en 2019 lors de l'Année internationale du tableau périodique. Depuis 2019, le Global Women’s Breakfast (GWB) est devenu un événement annuel en février en soutien de la Journée des Nations Unies pour les femmes et les filles de science.

L'objectif est de créer un réseau de femmes et d'hommes de scientifiques pour soutenir la réduction des inégalités entre les femmes et les hommes dans le domaine scientifique.

En 2022, plus de 30 000 personnes ont participé à 400 petits-déjeuners dans 75 pays.

Nous invitons femmes e hommes de toutes les disciplines scientifiques à organiser des petits-déjeuners le 14 février 2023 dans le cadre de l'IYBSSD.

Allez sur iupac.org/gwb pour enregistrer votre événement dès aujourd'hui.

3 Chemistry International January–March 2023

Plastic post-Nairobi needs IUPAC involvement

Plastic pollution has been a serious environmental problem of global concern for quite some time. How to solve the problem was vigorously discussed at a UN conference in Nairobi, Kenya in March 2022, and before the assembly adjourned, an ambitious international agreement to end plastic pollution was concluded [1]. To reach this goal will be very demanding and require significant efforts from many, including IUPAC which is highly qualified to give independent advice.

by Leiv K. Sydnes

Soon after plastic became an important commercial product, plastic pollution became a major concern. Despite political focus and implementation of measures to stop the development, litter from plastic products continued to grow and reached an alarming level already some years ago. In many countries the plastic bag became the symbol for plastic garbage, and in Norway that proved to be a very appropriate pick when a sick goose-beaked whale stranded and appeared to have 30 plastic bags and other pieces of plastic in its stomach (Figure 1) [2,3]. This incident engaged the public in many countries, which quickly organized dugnads to collect plastic rubbish from everywhere—parks, forests and coastlines.

And there were lots to pick up. An abundance of products was found all over the place, particularly along the shores, and large quantities were collected for destruction. Gradually, this generated strong negative reactions to plastic in general and many calls for restrictions have been heard. Some groups of activists in several countries even talk about illegalizing the use of plastic. Such a reaction is quite surprising after more than two years with covid-19 have shown that plastic products have been instrumental in protecting us, securing safe and functional treatment at hospitals, and making simple test kits very easy to produce, distribute, and use.

To abandon all products made out of plastic without loosing significant benefits is of course impossible, but this does not mean that we can continue to use and treat plastic the way we have done in the past and do today. On the contrary, the negative environmental impact from plastics requires the implementation of powerful, sound measures so that the pollution is so much reduced that the total environment can function in a sustainable fashion [4]. The key to achieve this is efficient recycling, which probably is the single-most important action put forward in the international agreement passed in Nairobi, Kenya, in March 2022 to

beat plastic pollution [1]. In order to reach the targets outlined in this ambitious document, four goals have to be met along the way.

Reduced use of plastic

The consumption of plastic is enormous and has to be reduced if plastic pollution is going to be curbed. Globally, more than 450 million tons of plastic is currently produced annually, and if the growth continues as now, the production will pass 1.100 million tonnes per year by 2050 [5-7]. Even if the plastic recovery increases to 95 %, which is almost an utopic level, such a consumption is not sustainable, and it is therefore necessary to reassess the need for all products containing plastic. The short-term goal must be to terminate the production of all products from which plastic can not be recovered and reused, in a sense somewhat like the REACH regulation, which makes it forbidden to use chemicals commercially if they don’t pass a number of specific tests. Thus, the use of for example microplastic in creams and lotions like toothpaste and cosmetics must come to an end, and good methods for recycling must be in place before multicomponent materials containing plastic can be produced and used. A likely result from this exercise will probably be that the production of a variety of plastic types will have to come to a halt, and this will conceivably generate a need for development of new functional plastics that are degradable (see below).

Another measure that will contribute to reduced plastic production, is promotion of “circular approaches that give priority to sustainable and non-toxic re-usable products and re-use systems rather than to single-use products”[8]. The EU in particular is currently implementing such a policy, which will stop the use of plastic products that are typically used once or for a short period of time before being disposed of. This will for instance put an end to a variety of food and beverage containers, caps, straws, and lids, plastic bags, and plastic cutlery, but also to other products when nonplastic-based alternatives are unavailable [9].

Less littering

The plastic pollution problem is of course solved if the littering stops and existing waste in the environment is removed. To accomplish the latter is impossible, but to reach the former goal must indeed become a prioritized target. An important prerequisite for success is a more knowledgeable public, the idea being that better knowledge results in a more conscious attitude which leads to more recycling and less littering. Here IUPAC, through its Polymer Division (Division

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IV), Chemistry and the Environment Division (Division VI), Committee on Chemistry Education, (CCE) and Committee on Chemistry and Industry, (COCI) should aim at playing a more prominent role than it currently does by expanding and then actively promoting the home pages devoted to polymer education [10], education in material chemistry [11], and green materials [12]. Divisions IV and VI have a few current projects on plastics [13], but the associated information appear mainly to be devoted to chemists; with the exception of the green-materials site there is no informative material suitable for lay people at various levels, which is an important group of stakeholders to target in this context. IUPAC should indeed give priority to making these webpages more interesting and user friendly also for non-chemists and then inspire the Union’s National Adhering Organizations (NAOs) to use the sites as resources for outreach activities, which many NAOs will need to launch national campaigns.

In most countries, the plastic recovery is very low [6]. There are several reasons for this misery, one being that people are discouraged and care less because collected plastic is not reused as indicated or even promised but destroyed in ways that affect the environment and the climate negatively. The emphasis on recycling, reuse, and circular economy in the Nairobi agreement is therefore an important message that

quite likely will encourage the public to rally behind the initiative if national actions materialize.

To get a swift increase in the recovery of plastic, economic incentives must probably be introduced. In the circular-economy mind set, recovered plastic is litter from one industry but a resource for another. Locations for collection of recovered plastic should therefore be built, perhaps in connection with similar sites for collection of E-waste, which increasingly have proven to have a positive impact on the recovery of this sort of waste in countries like Kenya and Tanzania. The funding of such waste handling could be based on a duty on plastic products, which in part is converted to a deposit when recovered waste is delivered and collected.

Fewer types of plastic

The number of plastic varieties is enormous. The backbone is always a polymer, which is the basis for the international classification of the products (Figure 2) [14], but in addition there are all sorts of additives, such as antioxidants, colorants, softeners, and flame retardants, which optimize the plastic for its use. These additional chemicals vary a lot in structure, chemical properties, and toxicity, and this variation makes the recycling and reuse tedious and complex even when the plastic has been sorted perfectly according to the classification. Economic and

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Figure 1: A sick goose-beaked whale stranded west of Bergen, Norway, in 2017 and appeared to have the stomach filled with a large quantity of various plastic products; from ref. 2.

Plastic post-Nairobi needs IUPAC involvement

sustainable re-use of plastic therefore calls for a significant reduction in the selection of plastic materials and a more detailed labelling so that each of the seven main groups can be subdivided based on the additional chemicals and directly connected to the appropriate recycling process(es). In order to achieve this, an overall assessment of the additives, as pure substances and mixtures, has to be performed, and this is a task almost all divisions in IUPAC should contribute to.

Development of biodegradable plastics

But even if the measures discussed above are successful and will result in both lower consumption and a much higher recovery of plastic materials, littering of the environment will still occur. To reduce the impact of this pollution, the most stable plastics should be phased out and be replaced by new materials that undergo degradation (much) more easily. A lot of research is currently carried out all over the world to make this a reality, but particularly within the EU where the LIFE programme is the instrument for funding actions addressing climate and environmental challenges [15].

The key to success will be to make plastics that degrade relatively quickly and give compounds present in nature as degradation products. Such plastics are essentially of two types, biobased and biodegradable [16-19]. The former contains polymers made of raw materials of biological origin, for instance starch, proteins, and plant oils, which do not necessarily break completely down in nature, but since they are of natural origin and must pass strict tests before being used, the environmental harm is limited. The latter type has a polymer backbone made of raw materials that might have been produced from oil or natural gas, but their structures are such that when the plastics decompose, compounds already present in nature are formed. Some plastics of both types have been known for some time, but new and promising varieties are currently under development, for instance in the LIFE programme mentioned above and the NSF Center for Sustainable Polymers. The homepages for these programmes contain a lot of valuable information about many new materials, such as composites, granulated, biobased polyesters, and green plastics, which have properties that make them suitable for production of environmentally friendly alternatives to existing polluting products, for instance plastic bags [20].

To facilitate the industrial application of and product development based on these new materials, the documentation of their chemical, physiochemical, and

mechanical properties should be critically examined and comprehensively reported. Search in the literature has not revealed any such document for biobased and biodegradable plastics, and this is a situation that could call for IUPAC action.

Postlude

Based on the agreement reached in Nairobi, the time has come to launch a global, sweeping campaign to remove plastic litter from the environment and stop this sort of pollution of nature. This littering is a classical example of a considerable societal problem where critically evaluated chemical knowledge and technology will play a key role to find solutions that are practical and sustainable. Historically, this is a sort of problem IUPAC has contributed to solving, and when the union’s commitment to work for the implementation of the 2030 Agenda for Sustainable Development [21] is taken into consideration as well, active IUPAC involvement through appropriate divisions and committees should indeed be expected.

References

1. ‘Historic day in the campaign to beat plastic pollution’, UN Environment Programme, 2 March 2022, https://www. unep.org/news-and-stories/press-release/historic-daycampaign-beat-plastic-pollution-nations-commit-develop

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A green plastic bag made from the biodegradable and compostable material Biodolomer (from ref. 20.)

7 1 2 3 4 5 6

PETE

polyethylene terephthalate soft drink bottles, mineral water, fruite juice container, cooking oil

HDPE high-density polyethylene milk jugs, cleaning agents, laundry detergents, bleachingz agents, shampoo bottles, washing and shower soaps

PVC polyvinyl chloride trays for sweets, fruit, plastic packing (bubble foil) and food foils to wrap the foodstuff

LDPE low-density polyethylene crushed bottles, shopping bags, highlyresistant sacks and most of the wrappings

PP polypropylene furniture, consumers, luggage, toys as well as bumpers, lining and external borders of the cars

PS polystyrene toys, hard packing, refrigerator trays, cosmetic bags, costume jewellery, CD cases, vending cups

OTHER other plastics, including acrylic, polycarbonate, polyactic fibers, nylon, fiberglass

Figure 2. Plastics are classified in seven groups; from <https://learn.eartheasy.com/articles/plastics-by-the-numbers/>.

2. ‘Scientists found 30 plastic bags in whale’s stomach’, University Museum of Bergen, News 2 Feb 2017, https:// www.uib.no/en/universitymuseum/104913/scientistsfound-30-plastic-bags-whales-stomach

3. ‘Whale found dead with 22 kilos of plastic in his stomach’, Norwegian media NRK, 2 Apr 2019, https:// www.nrk.no/video/hval-funnet-dod-med-22-kilo-plasti-magen_5ce06199-2fa9-4818-ab4c-37de06e9f9ed

4. Tekman, M. B., Walther, B. A., Peter, C., Gutow, L. and Bergmann, M. (2022): Impacts of plastic pollution in the oceans on marine species, biodiversity and ecosystems, 1–221, WWF Germany, Berlin. doi:10.5281/ zenodo.5898684 (or http://www.wwf.de/plasticbiodiversity-report)

5. Hannah Ritchie and Max Roser (2018) - “Plastic Pollution”. Published online at OurWorldInData.org; https://ourworldindata.org/plastic-pollution

6. Plastic pollution is growing relentlessly as waste management and recycling fall short (OECD, 22 Feb 2022) https://www.oecd.org/environment/ plastic-pollution-is-growing-relentlessly-as-wastemanagement-and-recycling-fall-short.htm

7. Our planet is choking on plastic, UN Environment Programme, Visual feature https://www.unep.org/ interactives/beat-plastic-pollution

8. EU Directive 2019/904 of the European Parliament and of the Council of 5 June 2019 on the reduction of the impact of certain plastic products on the environment, https://eur-lex.europa.eu/eli/dir/2019/904/oj

9. Single-use plastics (from ref. 8), 2 July 2019, https:// ec.europa.eu/environment/topics/plastics/single-useplastics_en

10. https://iupac.org/polymer-edu

11. https://iupac.org/materialschemistryedu

12. https://iupac.org/materialschemistryedu/ environmental/green-materials

13. Other relevant projects are ‘Personal Protective Equipment Disposal for the Future’ (project 2021-0122-400), ‘The Environment, Health and Food Safety Impact of Microplastics’ (project 2019-026-2-600), or ‘Additives Intended to promote the degradation of polyolefin-based thermoplastic materials: terminology and testing’ (ADDIPLAST) (project 2018-033-1-400). Search IUPAC projects at https://iupac.org/projects/.

14. Resin identification code, https://en.wikipedia.org/wiki/ Resin_identification_code

15. The LIFE Programme is the EU’s funding instrument for the environment and climate action. On 21 May 2022 it turned thirty. https://www.lifeis30.eu/

16. ‘Biodegradable Plastics – An Overview of the Compostability of Biodegradable Plastics and its Implications for the Collection and Treatment of Organic Wastes’, 2 May 2016, International Solid Waste Association, https://www.iswa.org/

17. Gerald Scott, Polymers and the Environment, Royal Society of Chemistry, London; UK; 1999 (DOI: 10.1039/9781847551726)

18. Robert Sanders, New process makes ‘biodegradable’ plastics truly compostable, Berkeley News, 21 Apr 2021, https://news.berkeley.edu/2021/04/21/new-processmakes-biodegradable-plastics-truly-compostable 19. ‘Biodegradable - End of Life Terminology, https:// omnexus.specialchem.com/polymer-properties/ properties/biodegradable

20. Gaia BioMaterials AB, https://gaiabiomaterials.com

21. https://sdgs.un.org/goals (all references checked 29 June 2022)

Leiv K. Sydnes is professor emeritus at Department of Chemistry, University of Bergen, Norway. He was president of IUPAC 2004-2005 and chaired the CHEMRAWN committee from 2008-2015.

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NFDI4Chem—A Research Data Network for International Chemistry

by Christoph Steinbeck, Oliver Koepler, Sonja Herres-Pawlis, Felix Bach, Nicole Jung, Matthias Razum, Johannes C. Liermann, and Steffen Neumann

Research data provide evidence for the validation of scientific hypotheses in most areas of science. Open access to them is the basis for true peer review of scientific results and publications. Hence, research data are at the heart of the scientific method as a whole. The value of openly sharing research data has by now been recognized by scientists, funders and politicians. Today, new research results are increasingly obtained by drawing on existing data. Many organisations such as the Research Data Alliance (RDA), the goFAIR initiative, and not least IUPAC are supporting and promoting the collection and curation of research data. One of the remaining challenges is to find matching data sets, to understand them and to reuse them for your own purpose. As a consequence, we urgently need better research data management.

NFDI and NFDI4Chem

In 2018, the federal government of Germany and the federal states agreed to fund a national research data infrastructure (Nationale Forschungsdateninfrastruktur, NFDI). The funding should a) be long-term, b) cover all major areas of science and humanities, and c) be collaborative and coordinated [1]. The funding scheme was implemented by the German Research Foundation (Deutsche Forschungsgemeinschaft, DFG) in three rounds of applications in three successive years. The consortia of the final round will be announced in November 2022, forming an NFDI with up to 30 consortia. The chemistry consortium NFDI4Chem was one of nine consortia funded in the first round in 2019 based on a funding proposal which was subsequently published in the journal Research Ideas and Outcomes [2]

NFDI4Chem working principles

To alleviate the lack of research data in chemistry, a seamless flow of data from the generation in the lab into institutional and public repositories is essential. A key component of NFDI4Chem is therefore the widespread adoption of Electronic Laboratory Notebooks (ELN), tightly integrated with analytical instruments in the lab and respective software and tools for data processing and analysis. In NFDI4Chem we refer to this assembly as Smart Lab. ELNs provide a convenient way for the acquisition of data in a structured, semantically annotated format, making it easy to transfer data into

repositories without extra work and publish it there in a FAIR (Findable, Accessible, Interoperable and Reproducible) way for reference and reuse [3]. The NFDI4Chem infrastructure is built on parallel efforts to establish internally accepted standards for open data and metadata standards, terminologies for semantic annotation of data and legal guidelines and policies on licences for data publication.

Along with all new developments, NFDI4Chem develops teaching and training materials for all levels of researchers and students to foster the cultural change in chemistry. Here, tutorials, videos and best practices accompany the NFDI4Chem knowledge base. The federation of repositories can be searched by the overarching search service. And finally, if you need some help or support on how to use the NFDI4Chem services you can contact the NFDI4Chem Helpdesk.

Smart Lab

An important task of NFDI4Chem is to provide systems for efficient digital acquisition, storage and analysis of research data and their metadata. The concept of capturing research data at the earliest possible point in time, i.e. parallel to their creation in the laboratory, and the further processing of the data up to the point of publication is combined in NFDI4chem in the Smart Lab work area. The Smart Lab concept envisaged by NFDI4Chem combines the components (1) data transfer, (2) provision of an electronic laboratory notebook with measurement data integration, (3) integration of digital tools for data processing and analysis, and (4) models for transferring data and metadata to repositories. The Smart Lab is developed as a decentralized infrastructure component that is installed and operated by the respective research institutes or individual research groups. The installation will be supported by the NFDI4chem team, if required, so that the barriers to entry into the digital infrastructure are minimized.

The ELN is the main component of the Smart Lab concept and allows the decentralized components to be connected to other infrastructure components, e.g. the NFDI4Chem repositories. This makes it possible for scientists to digitally manage research data within the protected environment of their institution and prepare them for data publication in order to make them available later in repositories with little additional effort. The ELN Chemotion was selected as the

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reference implementation in NFDI4Chem. Chemotion ELN already provides essential components of the functionality required by NFDI4Chem at the present time, and further components will be added as part of the further development of NFDI4Chem. In order to support the generation of FAIR data and to make the process of data preparation for subsequent publication as efficient as possible, various processes have been implemented in Chemotion ELN. These include methods for data conversion to open file formats, tools for data visualisation and editing, for data annotation and description of processes as well as data through metadata. Chemotion ELN differs from many other ELNs in all these areas by adapting its functionality to the specifics of chemical research, e.g. the need to support a FAIR description of molecular and reaction data. To this end, Chemotion ELN integrates existing standards such as SMILES and InChI identifiers of the stored molecules or jcamp.dx file formats for spectroscopic data. It aims to permanently map the work results of nationally and internationally active communities that develop suitable standards, vocabularies, ontologies and metadata schemes.

ELN and other Smart Lab components are being developed as open source software because NFDI4Chem would like to strongly support the reuse by an international community and promote collaboration with scientists worldwide.

Repositories

Repositories are essential building blocks for the NFDI, as they provide reliable access to research data across all disciplines. NFDI4Chem integrates existing and, if necessary, newly developed repositories into an interoperable, federated RDM infrastructure. The aim is to offer a comprehensive set of interconnected repositories covering all data relating to molecules, their reactions and characterization. They will enable processing, analysis, disclosure and re-use of research data in a FAIR way. The first step was to identify relevant repositories based on the following criteria:

• The repository is suitable for the deposition of molecule related data

• The repository contains either reusable data or functionality that covers the needs of the NFDI4Chem community (such as viewers, editors or analysis tools)

• The repository software is accessible as open source

• The operators of the repositories have declared their willingness to adapt their services to the standards developed by NFDI4Chem including the FAIR data principles

• The repository operators fulfil the formal requirements to be funded in accordance with the guidelines of the NFDI.

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Ensuring that research data is available to use in collaboration with other scientists is a key target of the Nationale Forschungsdateninfrastruktur, (NFDI).

NFDI4Chem—A Research Data Network for International Chemistry

The resulting list of recommended repositories is available to the chemistry community on the NFDI4Chem portal:

• Chemotion Repository

• MassBank EU

• RADAR4Chem

• STRENDA DB

• Suprabank

• nmrXiv

• NOMAD

Over the course of our work since October 2020, we further developed the Chemotion repository at KIT as well as MassBank EU, which specifically covers data from mass spectrometry. RADAR4Chem at FIZ Karlsruhe was newly established as a “catch-all” repository for data that does not fit well into the scope of the other offers.

To address missing functionality, previously unsupported data types and poor maintainability of systems, we also develop completely new repositories. This includes nmrXiv, a much improved system for rich NMR data, replacing the former nmrshiftdb2 database. Furthermore, VibSpecDB (a database for Raman and IR spectra) is currently being developed and will soon complement our range of spectroscopy repositories. We will continue to include other repositories into the federation that cover additional sub-disciplines of chemistry or important data types.

In addition to those listed so far, however, there are other repositories that do not meet the above criteria but are highly relevant to our community, including CSD (https://www.ccdc.cam.ac.uk/solutions/csd-core/ components/csd/), ICSD (https://icsd.fiz-karlsruhe.

de/) and the joint CCDC (https://www.ccdc.cam.ac.uk/ structures/) Access Structures Service. Here, together with the respective providers, we try to integrate these databases into our federation while fulfilling the FAIR criteria to the greatest possible extent and achieving easy access for our community.

By federating the repositories, we achieve several goals: we enable cross-searching, support single sign-on for users, provide uniform programming interfaces for integration with ELN and analysis and validation tools, and enable the linking of distributed information to a molecule across repository boundaries.

Furthermore, NFDI4Chem cooperates with major publishers and editors in chemistry to come up with recommendations for suitable data repositories in author guidelines, thus contributing to an improved publication process which substitutes current supplementary information with references to datasets in repositories.

Standards, International scope and collaboration with IUPAC Although the NFDI is funded by German funding agencies, the work towards standardization in any field of science is always a global endeavour. Whenever the need for standardisation arises, an international group of stakeholders can take the lead in designing a draft standard which is then ideally agreed upon by a wider audience in rounds of consultation. NFDI4Chem has pledged to work with the IUPAC, RDA, goFAIR and other international organisations dealing with standards in research data management in this respect.

10 Chemistry International January–March 2023

Figure 1: On the way to digitalised chemistry: key components of a digital research process

NFDI4Chem—A Research Data Network for International Chemistry

NFDI4Chem addresses standardization efforts on different levels. First, the representation of molecular structural information using inline notation as SMILES [4] or the later InChI [5]. For organic molecules SMILES and InChI cover more than 95 % of the molecules but for inorganic molecules the situation is not satisfying. Hence, NFDI4Chem intensively contributes to the further development of the InChI, especially in the molecular inorganic subcommittee to solve the problem of the molecular representation of metaldonor bonds. Only when all molecular compounds can be unambiguously identified by the InChI can they be digitally linked and knowledge on their properties and reactions be connected. Secondly, the characterisation of the molecules by various spectroscopic methods also needs minimum information standards. In numerous working groups, NFDI4Chem elaborates minimum information standards. For single crystal X-ray diffraction, cif files and their deposition are established for more than 20 years [6], for NMR spectroscopy and mass spectrometry standards are developed but not yet used or known in the whole community (vide infra). For further methods, such as UV/Vis spectroscopy, EPR spectroscopy or cyclic voltammetry, standards are urgently needed. Third, we jointly discuss the extension of metadata standards like DataCite or Bioschemas. org to incorporate chemistry specific metadata fields. These metadata formats play an important role when it comes to data repositories and interdisciplinary re-use of data.

With regards to our cooperation with IUPAC another example is the curation of ontologies, which often includes definitions of the terms in the ontology. Here the IUPAC Gold book as the compendium for chemical terminology and reference for chemists worldwide comes into play. Not only can entries from the Gold book be referenced in term definitions of ontologies, the further development of the Gold book can also benefit from recommendations for missing terms identified in the process of ontology curation. A further example is our continuous contribution to the WorldFAIR initiative of IUPAC and CODATA. Herefore, a cookbook for chemists on FAIR data is developed as a free and curated online resource.

Together with several IUPAC colleagues, we formulated a call to the chemical community to actively involve in the evolution of standards for all methods used in chemistry. Only international agreed standards for every method will open up avenues to digitization in chemistry.

Ontologies, Linked Data, and Knowledge Graphs

The increased availability of Big Data in chemistry demands not only for machine-readable but machine-interpretable data to fully support data-driven research. To get the most out of research data, we need to break down data silos and work towards a full data integration. In conjunction with the development of standards for research data NFDI4Chem fosters the semantification of data. To achieve these goals we need to describe our data comprehensively and unambiguously with metadata. Metadata adds the context of the why, how, when, where and by whom to data. Agreeing on shared concepts to describe entities and relations we can describe our domain in a structured way expressing statements in the form of subject, predicate and object. Ontologies help us to semantically describe data by providing terms, relations and logic to link data and building knowledge graphs. As a first step, Ontologies4Chem provided an overview of ontologies suitable for describing research and research data [7] From there we will contribute to existing ontologies and develop new ones for new scopes identified within the work of NFDI4Chem. Our activities are embedded in the community. The first international Ontologies4Chem workshop brought together the ontology community, chemists and service developers discussing ongoing developments and future cooperation on the way to a general roadmap for chemistry ontologies for research data management [8]

Community services by NFDI4Chem

NFDI4Chem develops and offers a comprehensive suite of services accessible through the NFDI4Chem portal. These services incorporate all standards, guidelines and policies that are jointly developed with national and international partners like NFDI, goFAIR, RDA or IUPAC. Services are interlinked, starting from the Smart Lab with the ELNs towards the individual data repositories to the federation of NFDI4Chem repositories searchable by the NFDI4Chem search service. The search service harvests metadata from all repositories in the federation providing a single point of entry for an initial query, i.e. for all available data for a given molecule in the federation. For harvesting, all repositories need to agree and apply common metadata and API standards. Additionally, data semantically annotated and linked

11 Chemistry International January–March 2023

NFDI4Chem—A Research Data Network for International Chemistry

using ontologies, terminologies and controlled vocabulary provided by the terminology service, which will be connected with chemotion ELN and the various data repositories to enable semantic data annotation from the very beginning. The terminology service provides a comprehensive collection of ontologies relevant for chemistry and can be browsed and searched by human users and also by machines using the API. Future developments will add further plugins enabling ontology curation, mapping, and design within the interface of the service. Standing by the side of these technical services are the community services of the Helpdesk and the knowledge base. The knowledge base is a place full

of knowledge regarding research data management in Chemistry, where users can find information and further ressources. Besides the NFDI4Chem services, a plethora of smaller tools and widget to support researchers on their daily endeavours with research data are available on github

NMR data deposition and standards. A use case for the collaboration of IUPAC and NFDI4Chem

In most chemical subdisciplines, the vast majority of generated data originates from analytical methods like NMR spectroscopy. It uniquely allows the study of properties and interactions of nuclei in chemical systems such

Ontologies4Chem: the landscape of ontologies in chemistry

Philip Strömert, Johannes Hunold, André Castro, Steffen Neumann and Oliver Koepler

Ontologies are a holistic approach to semantically describe the ever growing maze of data, information and knowledge in a domain. They provide terms, relationships, and logic to semantically annotate and link data to create knowledge graphs. While domain experts, by virtue of their training and implicit knowledge, should be able to perceive and interpret the semantics expressed in text, tables, and images of articles and their experimental sections, computers cannot fully do so

without fine-grained metadata annotations. Therefore data must be made machine-readable and machine-interpretable right from the start. A proper semantic description of an investigation and the why, how, where, when, and by whom data was produced in conjunction with the description and representation of research data is a natural outcome in contrast to the retrospective processing of research publications as we know it. See full text in ref. 7 or doi.org/10.1515/pac-2021-2007

12 Chemistry International January–March 2023

Semantics hidden in a research article

NFDI4Chem—A Research Data Network for International Chemistry

as molecules or solids and has become a technique with widespread applications in synthetic chemistry, natural products chemistry, physical chemistry, biochemistry, or material science among many others.

A major challenge in making NMR data FAIRcompliant is the lack of up-to-date data formats and standards. IUPAC committees propagated the development of JCAMP-DX [8,9] for NMR and MS data. Despite being outdated and not adequately defined for multidimensional NMR data, JCAMP-DX is still unsurpassed by other attempts at standardised formats for raw and processed NMR spectra. While the Bruker NMR data format may easily be interpreted, it is an awkward choice for vendor-independent deposition of NMR spectra as it has a complex folder structure and contains much technical information of little interest to the public.

Moreover, not only in the recorded spectra but also their analysis (i.e. the assignment of chemical shifts, couplings, as well as other correlations and interactions detectable by NMR) has a value on its own. While the current IUPAC recommendations for reporting NMR data essentially date back to the 1970s [9] [10], a promising step in the right direction is the development of NMReData [11]. It is a markup format describing molecular structures along with their NMR properties like chemical shifts, coupling constants, or two-dimensional correlations.

NFDI4Chem aims at improving the handling of digital NMR and spectral analysis data on different levels. We are involved in many NMR-related projects (NMRium: an open source web-based NMR visualizer, nmrXiv: a modern NMR repository, the IUPAC project FAIRspec). On the technical level, we work on automatic conversion services to enable the seamless integration of different digital NMR tools. Also, the development of standards and terminologies for NMR is an important topic of our work.

The different layers of NMR research data can serve as showcases where both technical or practical implementations as well as standardisation efforts are required, thus being an excellent use case for the close collaboration between NFDI4Chem and IUPAC.

Conclusion

NFDI4Chem is building a national research data infrastructure for chemistry in Germany. Neither the use of the resulting infrastructure nor the development of standards needed for it is restricted to this country. Scientists from all over the world can use the terminology service, the knowledge base about research data management, repositories such as

Chemotion or the respective ELN and standards used in all NFDI4Chem products are developed through international collaboration.

References

1. Hartl N, Wössner E, Sure-Vetter Y: Nationale Forschungsdateninfrastruktur (NFDI) Informatik Spektrum 2021, 44:370–373.

2. Steinbeck C, Koepler O, Bach F, Herres-Pawlis S, Jung N, Liermann J, Neumann S, Razum M, Baldauf C, Biedermann F, et al.: NFDI4Chem-Towards a National Research Data Infrastructure for Chemistry in Germany Research Ideas and Outcomes 2020, 6:e55852.

3. Wilkinson MD, Dumontier M, Aalbersberg IJJ, Appleton G, Axton M, Baak A, Blomberg N, Boiten J-W, da Silva Santos LB, Bourne PE, et al.: The FAIR Guiding Principles for scientific data management and stewardship Sci Data 2016, 3:160018.

4. Weininger D: SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules J Chem Inf Model 1988, 28:31–36.

5. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D: InChI, the IUPAC International Chemical Identifier J Cheminform 2015, 7:23.

6. Hall SR, Allen FH, Brown ID: The crystallographic information file (CIF): a new standard archive file for crystallography Acta Crystallogr A 1991, 47:655–685.

7. Strömert P, Hunold J, Castro A, Neumann S, Koepler O: Ontologies4Chem: the landscape of ontologies in chemistry Pure Appl Chem 2022, doi:10.1515/pac-20212007 (see insert)

8. Strömert P, Hunold J, Koepler O: 1st Ontologies4Chem Workshop – Ontologies for chemistry. 2022, doi:10.25798/FRNP-SN04.

9. Recommendations for the Presentation of NMR Data for Publication in Chemical Journals J Macromol Sci Part A Pure Appl Chem 1972, 29:625–628.

10. Presentation of NMR data for publication in chemical journals - B. conventions relating to spectra from nuclei other than protons. Pure Appl Chem 1976, 45:217–220.

11. Pupier M, Nuzillard J-M, Wist J, Schlörer NE, Kuhn S, Erdelyi M, Steinbeck C, Williams AJ, Butts C, Claridge TDW, et al.: NMReDATA, a standard to report the NMR assignment and parameters of organic compounds Magn Reson Chem 2018, 56:703–715.

Christoph Steinbeck <christoph.steinbeck@uni-jena.de>, Analytical Chemistry - Cheminformatics and Chemometrics and Vice President for Digitalisation of the Friedrich-Schiller-University Jena, Germany http://orcid.org/0000-0001-6966-0814

Oliver Koepler <Oliver.Koepler@tib.eu>, TIB – Leibniz Information Centre for Science and Technology, Hannover, Germany https://orcid.org/0000-0003-3385-4232

13 Chemistry International January–March 2023

WorldFAIR Chemistry: Making IUPAC Assets FAIR

by Leah McEwen and Fatima Mustafa Digital IUPAC

Having chemical terminology and data available in the digital environment using standard file formats and standard identifiers will increase accessibly and interoperability of data by both humans and machines.”

Most of us as chemists are very familiar with the contributions of IUPAC for more than 100 years in nomenclature, terminology, and standardized chemical methods; however, we may be less familiar with other activities and projects that IUPAC is involved in. With the growing attention on Open Science and FAIR (Findable, Accessible, Interoperable, Reusable) data, do you know that IUPAC is increasing its efforts in translating existing standards into digital formats? [1]. Having chemical terminology and data available in the digital environment using standard file formats and standard identifiers will increase accessibly and interoperability of data by both humans and machines [2]. An example of these digital standards is the International Chemical Identifier (InChI), which is a unique representation of many layers of chemical information such as chemical formula, structure, and stereochemistry which results in a barcode like identifier of a particular substance. [3].

IUPAC WorldFAIR Chemistry

“The IUPAC goal is to align chemistry data standards with the FAIR data principles”

The IUPAC Committee on Publications and Cheminformatics Data Standards (CPCDS) [4] has been tasked since 2014 with creating standards to enable and promote interoperable and uniform transmission, storage, and management of digital chemical information material. Recently, the CPCDS has been involved in a two year WorldFAIR Project to lead the chemistry case with a main goal of cultivating FAIR data principles applications within the chemical community. WorldFAIR is an international initiative coordinated by CODATA and the Research Data Alliance Association (RDA) to advance implementation of the FAIR data principles, those for Interoperability, and to develop a set of recommendations and a framework for FAIR assessment in a set of disciplines, or cross-disciplinary research areas [5].

One of the 11 case studies in the WorldFAIR Project is Chemistry [6]. As chemical data are increasingly captured, analyzed, and exchanged across digital systems, there is an urgent need to ensure that critical

information is machine-readable so that data can be appropriately re-used. The IUPAC goal is to align chemistry data standards with the FAIR data principles through:

• Development of guidelines, tools and validation services that enable scientists to share and store data in a FAIR manner.

• Addressing gaps in standards that currently restrain chemistry in both academic and industrial areas, in particular taking advantage of developments in AI/ML.

• Engaging critical stakeholders in the adoption of standards and best practices to significantly increase the amount of chemical data available for all scientific disciplines.

To check out the project and its progress, visit our website regularly at https://iupac.org/ project/2022-012-1-024/ in addition to our open science Zenodo community at https://zenodo.org/ communities/fairchemistry/ [7], and follow us on Twitter [@FAIRChemistry].

The IUPAC WorldFAIR Chemistry initiative is divided into three main sub-projects, each of which has a clear objective and dedicated members to accomplish the broad vision.

Sub-Project 1. Reporting Guidance: Recommendations for FAIR Chemical Data Reporting

“Developing guidance on best practices for handling and reporting FAIR-enabled chemistry data for

14 Chemistry International January–March 2023

“

different stakeholder roles that are developing policies, practices, products, and services”

To ensure data are discoverable and re-usable will necessitate community-wide practices for describing data that meet the FAIR criteria for machine-readability. Implementation of domain data standards will be critical for maximizing interoperability and sustainability across collections and resources.

This sub-project aims to particularly develop guidance on best practices for handling and reporting FAIR-enabled chemistry data for different stakeholder roles that are developing policies, practices, products, and services. Many different stakeholders can be involved in processes and workflows to capture, prepare, publish, and compile datasets, including researchers, publishers, repositories, software developers, instrument facilities, and libraries, among others. The intended scope will bridge between general guidance for FAIR data and specific guidance for chemistry data types emerging through numerous activities in IUPAC standards projects and community-based use cases.

https://iupac.org/project/2022-027-1-024

Sub-Project 2.

Training Cookbook: Digital Recipes for Managing Chemical Data

“Developing an online community resource of practical and re-usable training materials that demonstrate how to manage digital data files and content”

FAIR chemical data needs to be machine-readable, and this can be an unfamiliar scenario for many researchers and other stakeholders involved with publishing and managing experimental data. An advantage in the Cloud environment is the availability of readily accessible online tools for working with digital content. Even using workflow tools such as Electronic Laboratory Notebooks, there will always be some additional tasks to meet data sharing requirements.

Explanatory information is increasingly available for the FAIR Data Principles and data sharing, and IUPAC provides extensive documentation on various standards for representing chemical information. However, very few practical resources exist that actively demonstrate how to manage various tasks associated with preparing data files for publication that will align with the technical criteria for FAIR machine-readable data.

This sub-project aims to develop an online community resource of practical and re-usable training materials that demonstrate how to manage digital data files and content. The overall goal is to get practical tools and tips in the hands of practicing chemists to lower barriers and smooth the adoption of best practices for sharing and re-using FAIR chemical data.

https://iupac.org/project/2022-028-1-024

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WorldFAIR Chemistry: Making IUPAC Assets FAIR

Timeline Venue

Webinar Series Fall 2022 Virtual

Early-Stage Prototype Services

IUPAC-CRDIG Session

Happy New Year Virtual

Spring 2023 RDA, Gothenburg

IUPAC-CINF Workshop Spring 2023 ACS, Indianapolis

IUPAC-CINF Data Summit Summer 2023 ACS, San Francisco

IUPAC-NFDI4Chem Symposium (tentative) Summer 2023 IUPAC-CHAINS, Hague

IUPAC-CRDIG Session Fall 2023 IDW, Salzburg

Sub-Project 3.

Protocol Services: Standardized Programmatic Access to Chemical Information

“Developing web-based services that confirm chemical identity and provide real-time feedback on the machine-readability of chemical data and metadata representation”

Representing chemical substances in structure form is one of the most critical functions in communicating chemistry, including sharing FAIR and machine-readable chemical data, as many resources are indexed by chemical structures. There are a range of approaches for articulating chemical substance information, depending on the scientific nature and context, and the digital motifs used in chemical databases and

chemicals software, present additional layers of complexity. Chemical interpretation can vary between data systems and directly impact downstream reuse, especially when it comes to representation and analysis of associated data. Validation of chemical description is an essential requirement for the re-usability of chemical data, including discovery and in many modeling and predictive AI/ML applications.

This sub-project aims to develop web-based services that confirm chemical identity and provide real-time feedback on the machine-readability of chemical data and metadata representation, based on IUPAC standard rule sets, and recommended best practices.

https://iupac.org/project/2022-029-1-024

Outreach activities

Having IUPAC WorldFAIR Chemistry outcomes exposed from early stages to the chemical data community

Our project has been engaged with the chemical data community from the beginning and is continuing to collaborate with volunteers, experts, data and data standards generators and users from the chemistry community and across disciplines. One of our first exposures to this wide community is through the Webinar Series: “What is a Chemical?” which was launched in September 2022. The webinar series highlighted the status of working with chemical notations, development of digital tools to transform chemical notations into digital entities and ways to implement FAIR data principles across the chemical enterprise and other related disciplines. The main goals were to understand the chemical substances notations within multi-disciplines (geochemistry, nanochemistry, atmospheric chemistry, environmental chemistry, oceanography,

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IUPAC WorldFAIR Chemistry Calendar of Events Main Events

WorldFAIR Chemistry: Making IUPAC Assets FAIR

crystallography, etc.) and various applied industrial areas (Al/ML, Agri-chemistry, Dyes and Pigments for Textiles, Pharmaceutical cheminformatics). The series explored data resources that are used in these applied areas, discussed the current ways of communication and accessing data by other groups, and investigated the various digital and machine-readable depiction ways or notations of chemical substances, reactions, and datasets. The content and the recording of the webinars are found on the WorldFAIR Chemistry Zenodo community [8-10].

The third webinar focused on some of the existing notations for single molecular entities: InChI, HELM, SMILES, graphical representation, and systematic nomenclature. Our guest speakers discussed the user perspective of working with these tools, challenges, expansion to cover chemistry needs, and how could they be complementary to each other to meet chemistry data and cheminformatics needs?. We are planning to host a 4th round in January or February to elaborate on the innovation of chemical descriptions, e.g. chemicals in complex systems: such as reactions, multiple-component systems/mixtures, complexes, composites, and using these in different computational settings. representation services/tools/mechanisms.

Additionally, we are aiming to have early-stage prototypes of services available to review by the community by early in 2023. More in person events are planned in collaboration with several cheminformatics groups (including RDA CRDIG, ACS CINF, and NFDI4Chem) in various occasions as listed on page 16. Mark your calendar for March 29 at ACS in Indianapolis. We are organizing a one-day workshop to present early work on these resources. We are glad to invite you to share your feedback on what will help you to implement these in your workflows—what works well? What needs further refinement? What is missing? The workshop will be supported by hands-on activities, so bring your laptops! Stay tuned and join us in our webinars, workshops, symposia, and talks.

Get Engaged and Volunteer with Us

As mentioned earlier, our sub-projects have many tasks to explore, and many services will be available soon to be tested. We invite you not only to attend our outreach activities above, but also to be an active part of this project. The future of implementing the

FAIR data principle in chemical data is bright, and it is worth it to be part of this significant effort of the IUPAC and WorldFAIR. Lastly, to check out the project and its progress, visit our website regularly [https:// iupac.org/project/2022-012-1-024/] in addition to our Zenodo community [https://zenodo.org/communities/fairchemistry/], and follow us on Twitter [@ FAIRChemistry].

References

1. IUPAC Digital Standards, an index page collecting InChI, ThermoML, JCAMP-DX, etc, https://iupac.org/ what-we-do/digital-standards/

2. Bruno et al, 2020, “Here come the Crystal Structure Data”, from the SSP – Charleston Conference Joint Webinar “Here came the Data”, broadcast 5 Feb 2020, https://charlestonlibraryconference.com/ here-come-the-data/

3. IUPAC International Chemical Identifier, https://iupac. org/inchi or https://iupac.org/who-we-are/divisions/ division-details/inchi/

4. The IUPAC Committee on Publications and Cheminformatics Data Standards, https://iupac.org/ body/024

5. CODATA coordinated project ‘WorldFAIR: Global cooperation on FAIR data policy and practice’, https:// codata.org/initiatives/decadal-programme2/worldfair/

6. IUPAC Project “WorldFAIR Chemistry: making IUPAC assets FAIR”, https://iupac.org/project/2022-012-1-024/

7. WorldFAIR Chemistry Zenoto community, curated by FAIRChemistry, create 26 Sep 2022, https://zenodo.org/ communities/fairchemistry/

8. S. Chalk, I. Bruno, L. McEwen, and F. Mustafa, 2022, FAIRChemistry Webinar 01/03 “What is a chemical?Handling Chemical Data Across Disciplines”, https://doi. org/10.5281/zenodo.7259101

9. Chalk, et al, 2022 FAIRChemistry Webinar 02/03 “What is a chemical? – Applying Chemical Data to Industry Challenges”, https://doi.org/10.5281/zenodo.7259727

10. Chalk, et al, 2022 FAIRChemistry Webinar 03 “What is a chemical? – User Perspectives on Digital MachineReadable Depictions”, https://doi.org/10.5281/ zenodo.7435258

Leah R. McEwen, of Cornell University, is the chair of the IUPAC Committee on Publications and Cheminformatics Data Standards, http://orcid. org/0000-0003-2968-1674

Fatima Mustafa, of Texas A&M-San Antonio, is the IUPAC WorldFAIR Chemistry project coordinator, https://orcid.org/0000-0001-6754-7375

17 Chemistry International January–March 2023

Conformity Assessment of a Substance or Material

What

to

know

about risks of false decisions due to measurement

uncertainties1

Q&A with Ilya Kuselman

Q: What is “conformity assessment”? Is this not a bureaucratic procedure?

International standard ISO/IEC 17000:2004 “Conformity assessment. Vocabulary and General Principles” defines conformity assessment as the demonstration that the specified requirements for a product or system have been met. For example, we want to drink, eat and drive while staying alive, being healthy and even having fun. This means that water, wine, food and transportation meet the established requirements. Testing (chemical analytical) laboratories provide a customer with the information necessary to conduct conformity assessment and should carry it out if the consumer is interested.

To this end, the measurement results obtained in such laboratories are compared with the requirements for substances and materials established as the limits of the specification intervals of contents or concentrations of the main components and impurities. These laboratories also undergo conformity assessment according to the international standard ISO/IEC 17025:2017 “General requirements for the competence of testing and calibration laboratories.” One of the basic requirements of ISO/ IEC 17025:2017 is calibration of the chemical analytical equipment and internal quality control of the measurement process using the relevant reference materials of composition and properties of substances and materials as the measurement standards. In turn, producers of reference materials should comply with the international standard ISO 17034:2016 “General requirements for the competence of reference material producers.” At the top of the pyramid of this conformity assessment, there are requirements of the ISO Guide 35:2017 “Reference materials—Guidance for characterization and assessment of homogeneity and stability.” ISO Guide 35:2017 recommends setting the limits of the specification intervals of the contents of components, impurities and/or

other properties to be characterized in the reference material, already at the stage of the project for the development of this reference material.

Q: What are the risks? What can be wrong with a material if the actual content of any component or impurity is slightly more or slightly less than its specification limit?

As the French say: “one who risks nothing, gets nothing; one who risks everything, loses everything.” We take risks in the bathroom at home: according to statistics, the most severe home injuries await us there. On roads in Israel, where citizens are generally law-abiding, an order of magnitude more people die in car accidents than in terrorist attacks. Of course, we risk choosing our friends, and even more so wives or husbands. However, the Russian writer Ivan Bunin may be right, arguing that the one who does not take risks, risks the most. In our case, we discuss the risks as probabilities of false decisions in conformity assessment of a substance or material, based on a comparison of measured values of contents of the main components and impurities with their specification limits. This is also applicable to a reference material. There is a producer’s risk when a good product (a batch of a substance or material) is mistakenly recognized as nonconforming with the specifications and rejected. Simultaneously, the consumer’s risk is the probability of the false decision for a product that does not meet the same specifications but is mistakenly recognized as conforming and released to the market. Both risks may be particular when related to conformity assessment of the content of one particular component or impurity in a substance or material. They are called “specific” for a specific batch, lot or environmental compartment, and “global”, when an infinite statistical population of the batches, lots or compartments is discussed. There are also total risks in conformity assessment of a multicomponent object or system as a whole, divided into the producer’s and consumer’s, specific and global risks.

Q: How do measurement uncertainties affect risks, and what does the mass balance have to do with it?

If people know the actual (true) value of the measurand, the answer to the question “What is good

1. This is the main part of the interview given to the organizers of the Vth International Scientific Conference, “Reference Materials in Measurement and Technology,” Ekaterinburg, Russia, 13-16 September 2022. The full version of the interview in Russian is available on the webpage https://uniim.ru/news/

18 Chemistry International January–March 2023

and what is bad?” would be much simpler in conformity assessment. However, the problem is that although improving the measuring technique can decrease the measurement uncertainty, some uncertainty always remains: “God only knows the truth, while the devil is in the details.” Therefore, the measurement result consists of the measured value and its associated uncertainty, expressed as the standard deviation or confidence interval, which contains the true value with the specified probability. The measurement uncertainty causes the “gray zone” of risks of false decisions around a specification limit. The larger the measurement uncertainty is, the wider the “gray zone.” Practitioners take that into account empirically using “intrafactory tolerances,” which are de facto the acceptance intervals for measured values, more stringent for a producer than the specification intervals set in a standard or another regulatory document. Everything would be fine, but the measured values of different components of the same substance or material can be correlated for a variety of reasons. There are 1) metrologically related correlations, e.g., in spectral analysis; 2) native correlations, e.g., because of the stoichiometry of a substance, in which the contents of components/ elements are constant under normal conditions; and 3) technological correlations caused by requirements to the ratio of quantities of the raw materials. Moreover, when the contents of all the main components are controlled for conformity assessment and their sum must be equal to 100 % (or 1 if the contents are expressed in mass or mole fractions), this limitation, called “mass balance,” causes another kind of correlation. It was first described by the English mathematician Karl Pearson in the 19th century as the “spurious” correlation. Note that previously, in the 18th century, the works of the French naturalist Antoine Lavoisier and Russian scientist Mikhail Lomonosov were already known. Their names are always mentioned in connection with the history of the comprehensive conservation law, in particular, the law of conservation of mass. According to this law, the composition of a substance or material, object or system, close to the transfer of matter and energy, remains unchanged. Thus, the mass balance and the limitation of the sum of the contents of the components by 100 % (or 1) is one of the expressions of the law of conservation of mass. Similar to other types of correlation, “spurious” correlation affects the results of the conformity assessment and should be taken into account in the evaluation of risks—the probabilities of false decisions on conformity.

Where can one find detailed guidelines on evaluation of the

The Joint Committee for Guides in Metrology at BIPM issued the guide JCGM 106:2012 “The role of measurement uncertainty in conformity assessment,” https:// www.bipm.org/en/committees/jc/jcgm/publications

This guide explains conformity assessment methodology by comparing measurement or test results with their specification limits using the approach of Thomas Bayes, the English mathematician of the 18th century. The approach is based on the statement that knowledge about the measured value can be supplemented by information accumulated before the measurement as a random variable and expressed in terms of a probability density function. JCGM 106 concerns one (particular) measurand and is applicable in analytical chemistry “component by component.” The Bayesian approach has been extended by us to multicomponent systems (multidimensional spaces of contents or concentrations of components) in the IUPAC/CITAC Guide: 2021 “Evaluation of risks of false decisions in conformity assessment of a multicomponent material or object due to measurement uncertainty (IUPAC Technical Report)”, published in Pure and Applied Chemistry, https://doi.org/10.1515/pac-20190906, and on the CITAC website, https://www.citac.cc/ guides/. The next IUPAC/CITAC Guide “Evaluation of risks of false decisions in conformity assessment of a substance or material with a mass balance constraint (IUPAC Technical Report)” is being prepared for publication by the working group of the IUPAC Project, https://iupac. org/project/2019-012-1-500, expected in early 2023. In the last document, the Bayesian approach is applied in a non-Euclidean space (simplex) formed by contents of the components under the mass balance constraint, where the usual three-dimensional figures become flat, like shadows, and fit into a triangle; the contents of four components form a pyramid; etc. Solutions are found using the Monte Carlo method and R-programming. All the mentioned documents are available and will be available for open access.

Anyone who is interested in knowing more is welcome to participate in the IUPAC/CITAC Workshop and Isranalytica 2023 in Tel Aviv, www. isranalytica.com. The Workshop details are on the IUPAC webpage, https://iupac.org/event/metrologyquality-and-conformity-assessment/, and also on the CITAC webpage, https://www.citac.cc/conferencesand-workshops/.

19 Chemistry International January–March 2023

Q:

risks?

Ilya Kuselman <ilya.kuselman@bezeqint.net> is an Independent Consultant on Metrology from Israel.

IUPAC Wire

News and information on IUPAC, its fellows, and member organizations.

IUPAC Awards in Analytical Chemistry— Call for nominations

The Analytical Chemistry Division of IUPAC has established two awards, including:

• The Emerging Innovator Award in Analytical Chemistry—an award to recognize outstanding work undertaken by an emerging analytical

The awards are open worldwide to researchers working in the field of analytical chemistry. The Emerging Innovator Award is for researchers who are at an early stage of their independent career, as measured by the completion of a PhD within the last ten years. Appropriate consideration will be given to those who have taken a career break or followed a different study path. Nominations must be based on published works in the field of analytical chemistry. The Analytical Chemistry Medal is for researchers who have a substantial record of achievements demonstrated by the number and quality of their publications, by being actively involved in international partnerships as well as by their commitment in the training of the next generation of analytical chemists.

The first were presented in 2021 during the Virtual 2021 IUPAC Congress and going forward, future awards will be presented every two years during the IUPAC General Assembly/World Chemistry Congress. The awardees will be invited to the meeting of the Analytical Chemistry Division to receive their award and to present a lecture.

See specific details online. Complete applications must be received via the submission form no later than 31 January 2023.

https://iupac.org/iupac-awards-in-analytical-chemistry-2022/

2023

IUPAC-Solvay International Award For Young Chemists—Call For Applicants

The IUPAC-SOLVAY International Award for Young Chemists is intended to encourage outstanding young research scientists at the beginning of their careers. The awards are given for the most outstanding Ph.D. theses in the general area of the chemical sciences, as described in a 1000-word essay. The award is generously sponsored by Solvay.

In 2023 IUPAC will award up to five prizes. Each prize will consist of USD 1,000 cash award and up to USD 1,000 towards travel expenses to attend the 2023 IUPAC Congress in The Hague (1see iupac2023.org). In

20 Chemistry International January–March 2023

IUPAC is seeking Expressions of Interest to host the General Assembly and World Chemistry Congress in the year 2029

keeping with IUPAC’s status as a global organization, efforts will be made to ensure fair geographic distribution of prizes.

The awards will be presented at the 2023 IUPAC Congress. Each awardee will be invited to present a poster on his/her research and to participate in a plenary award session, and is expected to submit a review article for publication in Pure and Applied Chemistry.

Complete applications must be received at the IUPAC Secretariat by 15 February 2023.

https://iupac.org/2023-iupac-solvay-international-award-for-youngchemists-call-for-applicants/

IUPAC-Zhejiang NHU International Award For Advancements In Green Chemistry—Call For Nominations

IUPAC-Zhejiang NHU International Award has been established in 2019 to emphasize the importance of advancements in Green Chemistry and the value of sciences to human progress, and to encourage young and experienced chemists. The award covers all the topics of Green Chemistry, such as Green and Renewable Feedstocks, Green Synthetic Routes, Green Solvents, Green Catalysis, Green products, Green Energy, and as broadly defined by OECD as Sustainable Chemistry.

The IUPAC-Zhejiang NHU International Award includes:

• Three prizes to be awarded to three early career chemists who have received their Ph.D. (or equivalent) degree, or completed all Ph.D. requirements including successful defense of their doctoral thesis within the last 3 years. Qualified PhD chemists will be evaluated based on the quality of their theses work. Application requires submission of a completed entry form, including an essay submitted by the entrant that describes his or her research work and places it in perspective relative to current research in Sustainable Chemistry. The essay must be written in English by the entrant and may not exceed 1000 words.

• One prize will be awarded to an experienced chemist who should have made significant contribution to green/sustainable chemistry throughout their career.

The Award is presented every two years and the work of the winners in progressing Green Chemistry in their applications will be disseminated to the attention of a wider global audience. All scientists are eligible irrespective of gender and nationality. Awardees will be expected to submit a review article for publication in Pure and Applied Chemistry in the year following their award. The awards will be presented at the 2023 IUPAC World Chemistry Congress to be held in The Hague, The Netherlands, 20-25 August 2023. The Prize is managed by the Interdivisional Committee on Green Chemistry for Sustainable Development (ICGCSD). Complete applications must be received via the submission form no later than 30 April 2023.

In 2019, the first recipients for the early career award were Mingxin Liu from McGill University, Xiaofu Sun from the Chinese Academy of Sciences, Beijing, and Julian West from Rice University, TX, while the experienced chemist awarded was Fabio Aricò from the Università Ca’ Foscari, Venezia, Italy.

The 2021 recipients were Gabriele Laudadio from the Scripps Research Institute, Lichen Liu from Tsinghua University, and Jingxiang Low from University of Science and Technology of China as the early career award winners, and David Milstein from the Weizmann Institute of Science, Israel for the experienced chemist award.

About Zhejiang NHU

Zhejiang NHU was founded in 1999, Zhejiang NHU Co., Ltd. has been recognized as one of the national high-tech enterprises in China. The company has total assets of 28.5 billion(CNY) with a sales income of 7.6 billion(CNY) and a corresponding profit of 2.6 billion(CNY) in 2019. Over the years, NHU adheres to the mission of “Exploring chemicals and improving life,” focuses on the fine chemicals, and holds on to the concept of “innovation-driven development and growth in market competition.” Now, in the fields of nutrition, flavor and fragrance, APIs, and polymer-based materials, it’s providing solutions for customers in more than 100 countries and regions. Today, NHU has established tight connections with outstanding universities, scientific research institutes and leading enterprises throughout the world. It has become a highly-trusted brand by customers, a world-renowned vitamin supplier, a national large-scale flavor and fragrance manufacturer, and one of the top 100 listed companies in China. <http://www.cnhu.com>

https://iupac.org/2022-iupac-zhejiang-nhu-international-award/

21 Chemistry International January–March 2023

IUPAC Wire

IUPAC Elections for the 2024–2025 Term

Every two years, IUPAC holds an election for its officers and committee members. Any qualified individual who is interested in being nominated is invited to contact their National Adhering Organization (NAO) and/or the current committee officers. See details at https://iupac.org/iupacelections-for-the-2024-2025-term/ Nominations must be completed no later than 1 February 2023.

Also at its General Assembly in The Hague, on Wednesday, 23 Aug and Thursday, 24 Aug 2024, the IUPAC Council will be asked to elect a Vice President, a Secretary General, and members of the newly established Science Board and Executive Board.

NAOs will recall that on 4 June 2022, IUPAC Council held a Special meeting which ultimately resulted in approving a proposal for the revised Statutes, Bylaws, and Standing Orders, by 137 votes for out of 162. (see https://iupac.org/iupac-ready/). The revisions of the S&B allows IUPAC to deliver a new organizational framework that is better suited for addressing the rapidly evolving science environment in which we are working.

Calls for nominations for key members of the new Executive Board and Science Board are being prepared. These new Boards will supersede the current Executive Committee and Bureau and will be instrumental in setting the agenda and priorities of the Union.

Please refer to the website for updates: https://iupac.org/tag/iupac-governance/

The selection panel was impressed by her understanding of the challenges faced by IUPAC, particularly in relation to the digitalisation of chemistry, and in her ideas of the ways that the Secretariat can support the work of thousands of volunteers. Prior to her time at Wiley, Greta was a post-doctoral researcher in Germany, following a Ph.D. in Chemistry from the University of Stellenbosch in South Africa. Her specialty was in computational chemistry.

Greta says of her appointment: “I am very honoured to be selected to serve as the Executive Director of IUPAC. Today is an exciting time for chemistry, with rapid developments everywhere in the field. IUPAC’s role in ensuring that chemists continue to speak the same language will only become more important in the next years, as the amounts and types of data being generated continue to increase and science becomes more open—as it should! I look forward to working with IUPAC’s tireless volunteers to create and maintain the common language of chemistry and to keep chemists worldwide connected in one community.”

Prof. Javier García Martínez, IUPAC President, said “in addition to welcoming Dr. Heydenrych as IUPAC Executive Director, I want to express my deepest gratitude to Dr. Lynn Soby who has been instrumental in bringing IUPAC into the digital age and making it more effective and impactful. As a result of her outstanding contributions and leadership, IUPAC is in an excellent position to continue fulfilling its mission and serving the global chemistry community.”

Following the retirement of IUPAC’s long-serving Executive Director, Dr. Lynn M. Soby, IUPAC is pleased to announce that Dr. Greta Heydenrych is the new Executive Director of IUPAC.

Heydenrych brings more than a decade’s worth of experience in academic publishing at Wiley-VCH, a subsidiary of Wiley. She served as the editor-in-chief of Chemistry Europe journals, including ChemPhysChem, ChemElectroChem and ChemPhotoChem. During her time at Wiley-VCH, she has launched several new journals and contributed to the global development of Wiley’s Chemistry publishing programme.

22 Chemistry International January–March 2023

IUPAC welcomes its new Executive Director, Dr. Greta Heydenrych

From left to right: retiring Executive Director Lynn Soby, Secretary General Richard Hartshorn and newly-appointed Executive Director Greta Heydenrych

IUPAC Wire

IUPAC scientific journal Pure and Applied Chemistry names Ganesan interim editor

IUPAC has appointed Professor Ganesan the new editor of the scientific journal Pure and Applied Chemistry.

Ganesan is currently Professor of Chemical Biology at the University of East Anglia, United Kingdom. Succeeding to the current editor Hugh Burrows, Ganesan’s new interim position starts on 1 January 2023 and will run for two years. During that time, IUPAC also intends to conduct a strategic review of the journal

Ganesan was born and raised in Malaysia. Of Indian descent, he is named after the half-man, half-elephant Hindu God, Ganesha, and like many Tamils has one name only. He first became interested in chemistry by reading his elder brother’s textbooks and continued with this passion at the nearest university—the National University of Singapore (NUS), although attending classes involved crossing an international border. He then completed his Ph.D. in organic synthesis at the University of CaliforniaBerkeley under the supervision of Clayton H. Heathcock, followed by postdoctoral studies in DNA at Harvard University with Gregory L. Verdine. He began his independent career by returning to Singapore to work at the Centre for Natural Product Research and later as Principal Investigator of the Medicinal and Combinatorial Chemistry group at the Institute of Molecular and Cell Biology (IMCB). In 1999, he moved to the UK to take up a position as Reader at the University of Southampton and, in 2010, to his current position as Professor of Chemical Biology at the University of East Anglia.

Over the years, Ganesan’s research has focused on combinatorial chemistry, synthetic methodology, the isolation and total synthesis of natural products, medicinal chemistry, and epigenetics. He co-founded the drug discovery company Karus Therapeutics which advanced two candidates to oncology clinical trials. He has chaired a Gordon Research Conference, a Royal Society Scientific Meeting, and two EU COST Actions—Epigenetics: From Bench to Bedside, and Epigenetic Chemical Biology. He is a member of the IUPAC Division VII Subcommittee for Drug Discovery and Development and the RSC Biological and Medicinal Chemistry Sector. He serves on the Editorial Advisory Board of the ACS Journal of Medicinal Chemistry and as an editor for PLOS ONE, Marine Drugs, and Current Chemical Biology.

Best Practices in Chemistry Education and Around e-Waste

Call for papers for a special issue of Chemistry Teacher International concerning the theme: “Effective teaching tools and methods to learn about e-waste.” One of the recommended outcomes from the Future Actions Committee of the IUPAC CHEMRAWN XXII conference E-waste in Africa was to develop and share teaching materials related to e-waste. Secondary school and university chemical education is critical due to the central role that chemistry plays in sustainable development and developing new, clean technologies. Many students have cell/mobile phones and access to computers, but many may be unaware of end of life or more general life cycle considerations for such devices. Important questions regarding components in electronic devices (their origin and their fate) and ways to recycle precious metals whilst preventing environmental pollution can be addressed. We hope this special issue will serve our community by gathering and sharing educational materials on chemical aspects of e-waste. 10-12 examples for secondary school or university educators (e.g. in-class exercises, laboratory experiments) will be published. Outreach activities in this area can also be described and shared. These readily available materials will allow students to learn about e-waste from a chemical perspective and inspire educators to develop their own ideas on this important topic related to sustainable chemistry. [see project 2022-016-1-021]

These articles are invited for a special issue of Chemistry Teacher International, an open access journal, and this will allow broad dissemination in the chemical education community worldwide.

See invitation details at https://iupac.org/ best-practices-in-chemistry-education-and-around-ewaste/

Erratum

In Behind the Scenes: Stories of the Global Women’s Breakfast. Francesca M. Kerton. Published in Oct 2022, in Chemistry International. https://doi.org/10.1515/ ci-2022-0404, an error appeared in Figure 4 caption. The GWB events were not organized at the University of Sao Paulo as indicated but instead in Sao Paulo State University. While both in Sao Paulo, these two universities are different.

23 Chemistry International January–March 2023

Project Place

Information about new, current, and complete IUPAC projects and related initiatives. See also www.iupac.org/projects

Introducing the IUPAC Seal of Approval for a wider adoption of IUPAC recommended symbols, terminology and nomenclature: Stage 1—Symbols

IUPAC makes great efforts to standardize chemical nomenclature, symbols, and terms, but it is evident that the authors of textbooks and scientific publications have no motivation for adopting these recommendations. A new project, initiated by the Analytical Chemistry Division in collaboration with the Physical and Biophysical Chemistry Division and the Committee on Publications and Cheminformatics Data Standards, represents the first step to introduce a “IUPAC Seal” to be conferred by IUPAC on books, textbooks or other scientific publications that adopt IUPAC recommendations. The Seal will add value to the work that receives it. This initial project will focus on IUPAC expert review of human-readable depictions of IUPAC symbols in analytical and physical chemistry publications.

For more information and comment, contact Task Group Chair Alessandro Minguzzi <Alessandro.Minguzzi@unimi.it> | https://iupac.org/ project/2022-008-4-500/

Effective teaching tools and methods to learn about e-waste

Secondary and University chemical education is critical due to the central role that chemistry plays in sustainable development and developing new, clean technologies. Most students have cell/mobile phones and access to computers, but many may be unaware of end of life or more general life cycle considerations for such devices. Through this new interdivisional project

coordinated by CHEMRAWN, educational materials on chemical aspects of e-waste will be gathered and shared widely. 10-12 examples for secondary school or university educators (e.g. in-class exercises, laboratory experiments) will be published. This will allow students to learn about e-waste from a chemical perspective and inspire educators to develop their ideas on this important topic related to sustainable chemistry.

The examples will be written-up as articles for a special issue of Chemistry Teacher International and contributors invited to take part in a webinar on e-waste education from a chemical perspective.

For more information and comment, contact Task Group Chair Fran Kerton <fkerton@mun.ca> | https://iupac.org/project/2022-016-1-021/

Check-out iupac.org/what-we-do/resources/

A resources page on e-waste

has been recently compiled; see iupac.org/e-waste

A Collection of Experimental Standard Procedures in Synthetic Photochemistry*

by Axel G. Griesbeck and Micheal Oelgemoller

Photochemistry has seen a remarkable renaissance in synthetic organic chemistry with numerous new methodologies and protocols in the scientific literature. As a result, photons have been declared a 21st century reagent [1]. Despite this encouraging development, photochemical processes have a longstanding reputation of being complicated, irreproducible, or unreliable. Likewise, the determination of photochemical reaction mechanisms is challenging, as for example expressed by Davidson as early as 1957: “Photochemistry is like a jealous, proud mistress. She demands years of devotion and constant attention of her admirers before she reveals her secrets and bestows her favors.” [2]. These persistent misconceptions may be linked to the unique

24 Chemistry International January–March 2023

experimental requirements of photochemical reactions (reagents, solvents and equipment) and the unconventional underlying photophysical processes involved. These are commonly insufficiently or poorly described in the scientific literature, contributing to the ‘irreproducibility image’ of synthetic photochemistry.

Although several experimental guidelines for conducting photochemical reactions have been developed in the past [3], these have not found widespread implementation in the synthetic community. The need for standardization and mandatory experimental reporting requirements has also been recently expressed by the pharmaceutical industry: “The critical process understanding on the effect of the light intensity, internal reaction temperature, substrate concentration and reactor geometry is absent, and this is inconsistent with any other area of chemistry when reporting or comparing chemical reactions.” [4]. Standardization of equipment and “rational reaction design” approaches have also been proposed for photocatalytic transformations [5,6], where improvised “home-made” irradiation devices and protocols have been especially widespread.

The IUPAC project ‘Synpho’ intends to collect topical experimental procedures in the field of preparative photochemistry with emphases on essential experimental and mechanistic details (Figure 1). This collection may become a standard for every new report on synthetic photochemistry, thus guaranteeing a maximum of reproducibility and mechanistic understanding. To achieve this, SynPho will gather a large assortment of photochemical reactions and useful synthetic methods that utilize light- initiated and/or light-driven (i.e. photon catalytic or stoichiometric)

processes. These will include descriptions of reactor setups (geometries, optics, materials, lamps, filters, wavelengths) and photon-specific information (quantum yields, quantum efficiencies, absorption and emission properties of substrates, intermediates and products).

Initially, SynPho aims to publish 100 examples in a highly condensed (concerning methods and techniques) but also comprehensive (concerning the different photochemical reaction types) collection for Pure and Applied Chemistry. This will be complemented by an index summarizing relevant information on:

• Reaction type, general process;

• Compound(s) that is (are) electronically excited;

• Excitation mode (direct, sensitized, mediated);

• UV-vis properties of the chromophore(s), absorption and emission;

• Excitation wavelengths and excitation sources used (lamps, filters, optics);

• Irradiation conditions (photoreactor, geometries, pathlengths, light intensity);

• Irradiation time;

• Monitoring parameters (reaction progress determination);

• Quantum yield information (actinometry, direct determination);

• Mechanistic proposal (how the reaction proceeds);

• Workup, product isolation and characterization.

It is envisaged that SynPho will ultimately become a Standard of Good Practice for conducting photochemical reactions, both for publishing (as a guidebook for scientific editors and referees) as well as for conducting these experiments (as a guidebook for experimentalists).

The SynPho-project is directed by two established researchers in Germany (Axel Griesbeck, University of Cologne) and Australia (Michael Oelgemöller, James Cook University). Both academic researchers and their groups have longstanding experiences in synthetic organic, mechanistic, technical and applied photochemistry [7,8]. The project is supported by IUPAC and is hosted by its photochemistry subcommittee as part of Division III. In recent years, several projects were conducted and finalized by publications in Pure and Applied Chemistry as glossaries [9,10], technical reports [11-13] or recommendations, e.g. by the former chair of this subcommittee, Silvia Braslavsky [14].

Selected researchers and fellow colleagues have already been invited to contribute to SynPho in order to collect representative ‘reaction highlights. However,

25 Chemistry International January–March 2023

Figure 1. Representative photochemical setup and key-parameters.

Project Place

any active researchers in the preparative photochemistry community should feel encouraged to pitch their showcase procedure(s) with supporting literature reference(s). All contributors will become co-authors of the final Pure and Applied Chemistry compilation.

References:

1. Bonfield, H. E.; et al. Photons as a 21st Century Reagent. Nat. Commun. 11, 1-4 (2020).

2. Davidson, N. New Techniques in Photochemistry. J. Chem. Educ. 34, 126-129 (1957).

3. For example: (a) Douglas, P.; Evans, R. C.; Burrows, H. D. The Photochemical Laboratory. In: Applied Photochemistry. Evans, R. C.; Douglas, P.; Burrows, H. D. (Eds.); Springer: Dordrecht (The Netherlands); Chapter 14, pp. 467-531 (2013); (b) Albini, A.; Germani, L. Photochemical Methods. In: Handbook of Synthetic Photochemistry, Albini, A; Fagnoni, M. (Eds.); WileyVCH: Weinheim (Germany), Chapter 1, pp. 1- 24 (2010); (c) Horspool, W. M. Equipment and Techniques. In: Synthetic Organic Photochemistry, Horspool, W. M. (Ed.); Plenum Press: New York (USA), Chapter 9, pp. 489-509 (1984).

4. Da Vià, L.; Edwards, L. J. High-Throughput Photochemistry: The Dawn of a New Area with a Bright Future. Chim. Oggi Chem. Today 38, 38-41 (2020).

5. Halford, B. A Small-Scale Reactor for Light-Driven Chemistry. Chem. Eng. News 95, 9 (2017).

6. (a) Vega-PeÇaloza, A.; et al. A Rational Approach to Organo-Photocatalysis: Novel Designs and StructureProperty Relationships. Angew. Chem. Int. Ed. 60, 1082-1097 (2021); (b) Petzold, D.; et al. Retrosynthetic Approach for Photocatalysis. Eur. J. Org. Chem. 11931244 (2019); (c) Speckmeier, E.; Zeitler, K. Practical Aspects of Photocatalysis. Science of Synthesis: Photocatalysis in Organic Synthesis, König, B. (Ed.); Thieme: Stuttgart (Germany), Chapter 3, pp. 101-132 (2019).

7. (a) Griesbeck, A. G.; Oelgemöller, M.; Ghetti, F. (Eds.), CRC Handbook of Organic Photochemistry and

Photobiology, 3. Edition, CRC Press: Boca Raton (USA), Volumes 1&2, 1600 pages (2012). (b) Mattay, J.; Griesbeck, A. G. (Eds.), Photochemical Key-Steps in Organic Synthesis, VCH: Weinheim (Germany), 350 pages (1994).

8. (a) Oelgemöller, M.; Malakar, P.; Yaseen, M.; Pace, K.; Hunter, R.; Robertson, M. Applied and Green Photochemical Synthesis at James Cook University in Townsville, Australia. EPA Newslett. 93, 35-41 (2017); (b) Oelgemöller, M.; Bolte, M. Laboratory Profile of the Applied and Green Photochemistry Research Group’ at James Cook University in Australia. Green Process Synth. 3, 163-165 (2014).

9. Braslavsky, S. E.; et al. Glossary of Terms Used in Photocatalysis and Radiation Catalysis. Pure Appl. Chem. 83, 931-1014 (2011).

10. Braslavsky, S. E.; et al. Glossary of Terms Used in Photochemistry, 3rd Edition. Pure Appl. Chem. 79, 293465 (2007).

11. Resch-Genger, U.; Rurack, K. Determination of the Photoluminescence Quantum Yield of dilute dye solutions (IUPAC Technical Report). Pure Appl. Chem 85, 2005-2026 (2013).

12. Brouwer, A. M. Standards for Photoluminescence Quantum Yield Measurements in Solution (IUPAC Technical Report). Pure Appl. Chem. 83, 2213-2228 (2011).

13. Kuhn, H. J.; et al. Chemical Actinometry (IUPAC Technical Report). Pure Appl. Chem. 76, 2105-2146 (2004).

14. Professor Braslavsky is the first recipient of the European Photochemistry Association (EPA) Award for Service to the Photochemical Community in 2020.

*Reprint from the EPA Newsletter N° 100 (2021) 11-15

For more information and comment, contact Task Group Chair Axel Griesbeck <griesbeck@uni-koeln.de> or Michael Oelgemöller <michael. oelgemoeller@jcu.edu.au> | https://iupac.org/project/2008-037-2-300/

Feature Articles Wanted

Contact the editor for more information at <edit.ci@iupac.org>.

26 Chemistry International January–March 2023

Making an imPACt

A brief guide to polymerization terminology (IUPAC Technical Report)

Christine K. Luscombe, et al.

Pure and Applied Chemistry, 2022 Vol. 94, no. 9, pp. 1079-1084

https://doi.org/10.1515/pac-2021-0115

The use of self-consistent terminology to describe polymerizations is important for litigation, patents, research and education. Imprecision in these areas can be both costly and confusing. To address this situation, IUPAC has made recommendations, which are summarized in this technical report. In the version shown as the supplementary material, references and hyperlinks lead to source documents; screen tips contain definitions published in IUPAC recommendations. More details can also be found in the IUPAC Purple Book. This guide is one of a series on terminology and nomenclature. Refer to the supplementary material for the complete and interactive version of this brief guide. This 2-page version is reprint at the end of this issue.

https://iupac.org/project/2015-013-1-400/

Igor M. Villa, et al.

Pure and Applied Chemistry, 2022 Vol. 94, no. 9, pp. 1085-1092

https://doi.org/10.1515/pac-2021-1202

The Task Group “Isotopes in Geosciences” (TGIG) was jointly established by IUPAC and the International Union of Geological Sciences (IUGS) to recommend consensus half-life values for the long-lived radioactive nuclides that are used in geochronology. So far, it has evaluated the published measurement results for the decay constant and half-life of 87Rb, 146Sm, 147Sm, 234U, 235U, and 238U. The detailed argumentations of each evaluation, and an extensive reference list, are presented by Villa et al. in three manuscripts published in Geochem. Cosmochim. Acta in 2015, 2106, and 2022, and widely disseminated in the geochemical and cosmochemical community. The present Technical Report is a summary, explaining the procedures applied in the evaluations.

https://iupac.org/project/2012-036-2-200/

Recent IUPAC technical reports and recommendations that affect the many fields of pure and applied chemistry. See also www.iupac.org/what-we-do/journals/

Terminology for chain polymerization (IUPAC Recommendations 2021)

Christopher M. Fellows, et al.

Pure and Applied Chemistry, 2022 Vol. 94, no. 9, pp. 1093-1147

https://doi.org/10.1515/pac-2020-1211

Chain polymerizations are defined as chain reactions where the propagation steps occur by reaction between monomer(s) and active site(s) on the polymer chains with regeneration of the active site(s) at each step. Many forms of chain polymerization can be distinguished according to the mechanism of the propagation step (e.g., cyclopolymerization—when rings are formed, condensative chain polymerization – when propagation is a condensation reaction, group-transfer polymerization, polyinsertion, ring-opening polymerization—when rings are opened), whether they involve a termination step or not (e.g., living polymerization— when termination is absent, reversible-deactivation polymerization), whether a transfer step is involved (e.g., degenerative-transfer polymerization), and the type of chain carrier or active site (e.g., radical, ion, electrophile, nucleophile, coordination complex). The objective of this document is to provide a language for describing chain polymerizations that is both readily understandable and self-consistent, and which covers recent developments in this rapidly evolving field.

https://iupac.org/project/2010-007-1-400/

Dimitrios G. Karpouzas, Zisis Vryzas, and Fabrice Martin-Laurent

Pure and Applied Chemistry, 2022 Vol. 94, no. 10, pp. 1161-1194

https://doi.org/10.1515/pac-2022-0201

Pesticides constitute an integral part of modern agriculture. However, there are still concerns about their effects on non-target organisms. To address this the European Commission has imposed a stringent regulatory scheme for new pesticide compounds. Assessment of the aquatic toxicity of pesticides is based on a range of advanced tests. This does not apply to terrestrial ecosystems, where the toxicity of pesticides on soil microorganisms, is based on an

27 Chemistry International January–March 2023

IUGS–IUPAC recommendations and status reports on the half-lives of 87Rb, 146Sm, 147Sm, 234U, 235U, and 238U (IUPAC Technical Report)

Pesticide soil microbial toxicity: setting the scene for a new pesticide risk assessment for soil microorganisms (IUPAC Technical Report)

Making an imPACt

outdated and crude test (N mineralization). This regulatory gap is reinforced by the recent methodological and standardization advances in soil microbial ecology. The inclusion of such standardized tools in a revised risk assessment scheme will enable the accurate estimation of the toxicity of pesticides on soil microorganisms and on associated ecosystem services. In this review we (i) summarize recent work in the assessment of the soil microbial toxicity of pesticides and point to ammonia-oxidizing microorganisms (AOM) and arbuscular mycorrhizal fungi (AMF) as most relevant bioindicator groups, (ii) identify limitations in the experimental approaches used and propose mitigation solutions, (iii) identify scientific gaps, and (iv) propose a new risk assessment procedure to assess the effects of pesticides on soil microorganisms.

https://iupac.org/project/2014-032-1-600/

Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)

Jeremy G. Frey, Richard M. Hartshorn, and Leah R. McEwen

Pure and Applied Chemistry, 2022 Vol. 94, no. 10, pp. 1195-1206 https://doi.org/10.1515/pac-2021-0604

This article discusses the ways of linking physical objects to digital information relevant to chemical entities, specifically those that can be described by the use of the IUPAC International Chemical Identifier (InChI). It makes recommendations on the form of the computer readable components of labels provided for chemicals and materials that are used on product/sample containers and on the associated documentation that is used when transporting these containers (either internally or during export/import). The focus is on specification of the content of the 2D Quick Response bar codes required to describe the molecular content of the containers and link to digital resources to supplement that provided on a physical label. The necessary technical and (possible) business infrastructure necessary to support the use of the InChI and InChIKey for rapid recall of relevant information is considered here and suggestions are made.

https://iupac.org/project/2015-019-2-800/

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This includes more than 200 books and 5,000 articles in open access. We also offer some 80 databases and online reference works, covering an extremely broad spectrum of disciplines.

Learn about DeGruyter and IUPAC: https://cloud.newsletter. degruyter.com/ degruyterandiupac

28 Chemistry International January–March 2023

International Union of Pure and Applied Chemistry – IUPAC Polymer Division and the Subcommittee on Polymer Terminology

A Brief Guide to Polymerization Terminology

(IUPAC Technical Report)

1)Introduction The use of self-consistent terminology to describe polymerizations is important for litigation, patents, research and education. Imprecision in these areas can be both costly and confusing. To address this situation the International Union of Pure and Applied Chemistry (IUPAC) has made recommendations, which are summarized below. References and hyperlinks lead to source documents. Screen tips contain definitions published in IUPAC recommendations More details can also be found in the IUPAC Purple Book 1 This guide is one of a series on terminology and nomenclature 2

2) Basic definitions 3,4 A macromolecule is a molecule of high molar mass, consisting of constitutional repeating units, and is derived from low molar mass molecules called monomer molecules A polymer is a substance comprised of macromolecules of varying molar masses. Dispersity (Đ), which is the ratio of the mass-average molar mass (Mm or Mw) to the number-average molar mass (Mn), i.e., Đ = Mm/Mn, is used to describe the breadth of the polymer molar mass distribution; for a uniform polymer there is no distribution of molar masses and Đ = 1, and polymers with higher molar mass dispersity have broader molar mass distributions. A polymerization is the process of converting monomers into macromolecules. When the polymerization involves reactions between molecules of all degrees of polymerization (DP) present, the process is known as a polyaddition or a polycondensation. When this involves sequential addition of monomer molecules to an active site, the process is known as chain polymerization

3)Polyaddition and polycondensation 5,6 For these polymerizations to occur, monomers must possess at least two reactive sites, i.e., they should have a functionality  2. In polyaddition, polymers are formed by addition reactions of molecules without making low molar mass by-products. In polycondensation, polymers are formed by condensation reactions, which produce small molecules during each reaction. Historically, polyaddition and polycondensation were collectively known as stepgrowth polymerization. The use of the latter term is discouraged.5

An example of polyaddition is the synthesis of polyurethane from a diisocyanate and a diol: n O=C=N–R–N=C=O + n HO–R'–OH → –[C(O)NH–R–NHC(O)O–R'–O]n–. An example of polycondensation is polyester synthesis: n HO–R–OH + n HOOC–R'–COOH → –[O–R–O–C(O)–R'–C(O)]n– + n H2O

Polyadditions and polycondensations can be performed either using two different monomers with mutually reactive functional groups (i.e., AA and BB type monomers) or with a single monomer that contains both functional groups (i.e., AB type monomer).

The molar mass of the polymer product can be controlled by adjusting the concentrations of the two monomers present or by introducing a monofunctional molecule as an end-group. The resulting DP can be predicted using the Carothers equation:

��n = 1 + �� 1 + �� 2��

where Xn is the number-average DP; r = NAA/NBB where NAA and NBB are the number of bifunctional monomer molecules with A functional groups and B functional groups, respectively, with B being the functional group in excess; and p is referred to as the extent of reaction (p represents the fraction of functional groups consumed with respect to their initial number). When r = 1, Xn = 1/ (1-p). In the case that a monofunctional molecule is being added to control the molar mass, r = NAA/(NBB +2NB), where NB is the number of monofunctional molecules. From Xn, the expected number-average molar mass can be calculated using Mn = (Xn  M0)/n, where M0 is the molar mass of the repeating unit and n is the number of monomer units that make up the repeating unit.

4) Chain polymerization6,7,8 is a chain reaction that comprises initiation, propagation and, in most instances, deactivation of chain carriers. If irreversible deactivation, by termination, chain transfer or inhibition, is absent, the process is a living polymerization. As long as the initiation in living polymerization is rapid with respect to the rate of propagation, then: Xn is close to the [monomer consumed]/ [initiating species formed] value, the molar mass distribution approaches the breadth of a Poisson distribution, and end-groups and the ability to extend the chain are retained. When chain deactivation is reversible, the process is a reversible-deactivation polymerization (RDP). The same features for Xn and Đ are displayed by RDP when the activation-deactivation equilibria are established rapidly with respect to the rate of propagation. Chain polymerizations can be called controlled polymerizations if particular kinetic (e.g., rate of termination) or structural features (e.g., Mn) are controlled. It is critical to define the aspects of the polymerization being controlled to avoid confusion when using this term

Chain polymerizations are further divided according to what processes occur during propagation. In condensative chain polymerization (CCP), the propagation steps are condensation reactions. In ring-opening polymerization (ROP), the repeating units contain fewer rings than the monomer. In cyclopolymerization, the repeating units contain more rings than the monomer. In group transfer polymerization (GTP), a catalyst is transferred at each propagating step to remain associated with the active site In polyinsertion, monomers are inserted into the active site.

Chain polymerizations are also classified according to the type of chain carrier or active site:

(a) Radical polymerization6,7,8 is a chain polymerization where the chain carriers are radicals Typical radical initiators are dialkyldiazenes and peroxides from which initiation is facilitated by heating or UV-visible irradiation. Termination occurs by combination of two propagating species (Px and Py with DP of x and y, respectively), to form a single macromolecule with DP = x + y, or by disproportionation to form two macromolecules with DP of x and y respectively, one with an unsaturated chain-end (e.g.,CH=CH2) and the other with a saturated chain-end (e.g., -CH2-CH3). Xn and Đ also depend on radical chain transfers to monomer, macromolecule, solvent and/or specific agent.

Christine K. Luscombe (Japan),* Graeme Moad (Australia),* Roger C. Hiorns (France), Richard G. Jones (UK), Daniel J. Keddie (UK), John B. Matson (USA), Jan Merna (Czech Republic), Tamaki Nakano (Japan), Gregory T. Russell (New Zealand), Paul D. Topham (UK).

Reversible-deactivation radical polymerization (RDRP) denotes a chain polymerization in which propagating radicals are deactivated reversibly, thereby bringing them into active–dormant equilibria. Living polymer chains comprise dormant species and active propagating species Major categories of RDRP include: stableradical mediated polymerization (SRMP), including aminoxyl or nitroxide mediated (radical) polymerization (AMR P or NMP); atom transfer radical polymerization (ATRP); degenerate transfer radical polymerization (DTRP), including iodine transfer polymerization (ITP); and reversible-addition-fragmentation chain-transfer (RAFT) polymerization.

(b) Ionic polymerization, 6,8 which includes anionic polymerization and cationic polymerization, is a chain polymerization in which the chain carriers are ions or ion pairs. In living ionic polymerization, chain termination and irreversible chain transfer are absent. Reversible-deactivation ionic polymerization (RDIP) is an ionic polymerization in which chain carriers are deactivated reversibly, bringing them into an active-dormant equilibrium and thereby conferring living characteristics on the polymerization, typically a reversible-deactivation cationic polymerization (RDCP) involving reversible ion-pair formation. In contrast, anionic group-transfer polymerization is a form of reversible-deactivation anionic polymerization (RDAP), in which a specific atom or group is intramolecularly transferred to remain associated with the active chain-end during the course of the polymerization. An example is polymerization of methacrylate by a silyl-ketene acetal in the presence of a nucleophilic catalyst

(c) Coordination polymerization6,8 is a chain polymerization that involves the preliminary coordination of a monomer molecule and a chain carrier, which invariably is a metal complex. Depending on the structure of the complex and the reaction medium, both homogenous and heterogeneous catalysis are possible. Coordination polymerization is mostly used for the polymerization of olefins. Some catalysts allow for stereospecific coordination polymerization of alk-1-enes, leading to the formation of isotactic and/or syndiotactic polymers. Various subclasses of coordination polymerization are living coordination polymerization, reversibledeactivation coordination polymerization (RDCP), chain-shuttling polymerization (CSP), chain-walking polymerization (CWP) and rare-earth-metal-mediated coordination-addition polymerization (sometimes referred to as lanthanoid-mediated group-transfer polymerization).

(d) Ring-opening polymerization (ROP)6,8 is the chain polymerization of a cyclic monomer to yield a repeating unit that is either acyclic or contains fewer rings than the cyclic monomer. Chain carriers can be any of the reactive species noted above. Examples include anionic ring-opening polymerization, cationic ring-opening polymerization, and coordination ring-opening polymerization Ring-opening metathesis polymerization (ROMP) is a form of ROP in which polymerization of unsaturated cyclic monomers generates unsaturated macromolecules.

5) Copolymerization 6,9 Chain copolymerization is the process of forming a polymer that contains more than one type of monomer, i.e. a copolymer, by chain polymerization. A copolymer consisting of macromolecules in which the sequential distribution of the monomeric units obeys known statistical laws is referred to as a statistical copolymer

In a binary copolymerization of monomers M1 and M2, the reactivity ratios, r1 and r2, are ratios of the homopropagation (k11 or k22) and cross-propagation (k12 or k21) rate coefficients:

~M1* + M1 → ~M1M1* k11

~M2* + M2→ ~M2M2* k22

copolymer Copolymerizations that form random or alternating copolymers are special cases; radical copolymerization typically delivers statistical copolymers.

If r1 and r2 are not the same value, one monomer will be consumed more rapidly than the other, leading to a drift in composition of the monomer feed with extent of reaction and therefore of the copolymer composition In a living copolymerization all chains are identical and the product is a spontaneous gradient copolymer, composed of macromolecules that are gradually more enriched in one monomer from one end to the other. For copolymerizations that do not possess attributes of living polymerizations, compositional drift in the monomer feed results in compositional heterogeneity in the copolymer molecules (i.e., richer in monomer M1 or monomer M2 ) depending on whether they were formed earlier or later in the process

Copolymers can also be synthesized using polyadditions and polycondensations: in place of at least one of the monomers, two or more species are used, e.g., two diacids in polyamide synthesis.

6) Average molar mass versus extent of reaction. There are three basic paradigms for the variation of average polymer molar masses with conversion: (1) In polyaddition and polycondensation polymerizations, the polymer molar mass increases hyperbolically with extent of reaction – as described by the Carothers equation –due to the repeated reaction of mutually reactive groups that is necessary to build up macromolecules with a high degree of polymerization. (2) By contrast, individual macromolecules grow extremely quickly in chain polymerizations that are not living or RDP. (3) In polymerizations that are living or have living characteristics (e.g., RDRP), the average molar mass builds up progressively, ideally following a linear variation in which the final DP is equal to the initial concentration ratio of monomer to chaininitiating species.

7) Homogeneous and heterogeneous polymerizations.6,10 Polymerizations can be homogeneous (bulk or solution) or heterogeneous (emulsion, dispersion, precipitation, or suspension). A bulk polymerization feed consists of only the monomer(s) and initiator or catalyst as needed. A solution polymerization comprises the monomer(s) and solvent with initiator or catalyst as needed. In precipitation polymerization, the medium is initially homogeneous but the polymer is insoluble in the medium and precipitates during polymerization. Dispersion polymerizations are similar to precipitation polymerizations but occur in the presence of colloid stabilizers leading to polymer particles of colloidal dimensions. Examples of heterogeneous polymerization with an aqueous continuous phase are suspension, emulsion, mini-emulsion and micro-emulsion polymerization. If the continuous phase is an organic solvent the adjective ‘inverse’ precedes the term.

r1 = k11/k12

r2 = k22/k21

~M1* + M2 → ~M1M2* k12

~M2* + M1 → ~M2M1* k21

~ indicates polymer chain * indicates active site r1 and r2 can be used to predict both the composition and the instantaneous distribution of the monomer units within polymer chains If the product of r1 and r2 is 1, then the probability of finding a given monomer unit at any given site in a macromolecule chain is independent of the nature of the adjacent units and the copolymer is called a random copolymer. If the values of both r1 and r2 are very close to 0, then monomers M1 and M2 will alternate along the macromolecule chain and the copolymer is called an alternating

8) Polymer architecture.11,12,13,14,15 The molecular shape of macromolecules is often referred to as polymer architecture (the term polymer topology is also used). Commonly encountered types of polymer architecture include linear, branched, graft, cyclic, star and network, and are observed for both homo- and copolymers. Where a polymer is made up of discrete blocks that differ in composition, or in compositional or stereosequence distribution, the polymer is referred to as a block copolymer. A polymer comprised of hyperbranched macromolecules, where a substantial number of the constitutional repeating units are branched and terminal with some linear constitutional repeating units present, is known as a hyperbranched polymer. A dendrimer is composed of identical dendrimer molecules which consist of one or more dendrons that are composed exclusively of dendritic and terminal constitutional repeating units emanating from a single constitutional unit. Star polymers are comprised of macromolecules containing a single branch point, from which linear chains (arms) emanate. A network polymer can be 2D or 3D and is composed of macromolecule(s) consisting of a large number of conjoined macrocycles, each having at least three subchains in common with neighboring macrocycles. References 1 IUPAC. The “Purple Book”, RSC Publishing, Cambridge, UK (2008); 2IUPAC. Pure Appl. Chem. 84, 2167 (2012); 3IUPAC. Pure Appl. Chem. 81, 351 (2009); 4IUPAC. Pure Appl. Chem. 87, 71 (2015); 5IUPAC. Pure Appl. Chem. 66, 2483 (1994); 6IUPAC. Pure Appl. Chem. 80, 2163 (2008); 7IUPAC. Pure Appl. Chem 82, 483 (2010); 8IUPAC. Pure Appl. Chem. 94, (2022); 9IUPAC. Pure Appl. Chem. 68, 149 (1996); 10IUPAC. Pure Appl. Chem. 83, 2229 (2011); 11IUPAC. Pure Appl. Chem. 81, 1131 (2009); 12IUPAC. Pure Appl. Chem. 88, 1073 (2016); 13IUPAC. Pure Appl. Chem. 91, 523 (2019); 14IUPAC. Pure Appl. Chem. 80, 201 (2008); 15IUPAC. Pure Appl. Chem. 68, 2287 (1996)

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Conference Call

Chemistry Education (ICCE 2022)

by Bette Davidowitz

In July 2017, Cape Town, South Africa, made a successful bid to host the 26th IUPAC International Conference on Chemistry Education in July 2020. After two postponements due to the COVID-19 pandemic, the decision was finally made to hold the conference as an in-person event to allow the ICCE family to reconnect with each other and to welcome new members. The conference took place from 18-22 July 2022 at the Lagoon Beach Conference Centre in Cape Town. The conference Local Organising Committee comprised members from the four universities in the Western Cape, namely the University of Cape Town, Stellenbosch University, the University of the Western Cape and the Cape Peninsula University of Technology. Event Management Solutions provided administrative and technical support.

While 150 delegates represented a smaller number than previous conferences, it was a reasonable turnout in a post-COVID world where there was still uncertainty about a possible new wave of infections, travel restrictions, and very high air fares. Of the 150 delegates, 76 were from Africa, the majority from South Africa, 20 from USA, 14 from Germany with smaller groups from 17 other countries around the world. Responses from 89 delegates who completed a post-conference survey revealed that 66 % of them were attending an

ICCE conference for the first time. These are excellent achievements, as it clearly demonstrates the benefits that can be derived from hosting the conference in locations around the globe that are chosen less often. The smaller size had other benefits too; the conference had an intimate atmosphere which facilitated extensive networking.

The conference started on 18 July, which was designated as Nelson Mandela International Day by the United Nations in November 2009 in honour of Nelson Mandela, and celebrated annually on his birthday, on July 18. The conference sought to honour his views on education:

“Education is the most powerful weapon which you can use to change the world.”

-Nelson Mandela (1997)

It was a feather in the ICCE 2022 cap to have the president of IUPAC, Javier García Martínez present at the conference. He gave a presentation at the opening ceremony, participated in the conference and visited local universities. In his opening address, he outlined what IUPAC is doing towards achieving the United Nations Sustainable Development Goals, and the importance of chemistry education. (read more at https://www.iybssd2022.org/en/chemistryeducation-is-the-way-forward-iupac-president/) He highlighted IUPAC initiatives on Green Chemistry

ICCE 2022 delegates against the backdrop of Table Mountain and Lion’s Head. Photo credit Debbie Rorich. Reports from recent conferences and symposia See also www.iupac.org/events

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and Chemical Research Applied to World Needs, CHEMRAWN, as well as specific projects such as systems thinking in chemistry for sustainability. He emphasised that chemistry education is about people, and that it is a scholarly discipline in its own right. The theme of his presentation, as well as the timing, were particularly appropriate since July 2022 marked the start of the UNESCO International Year of Basics Sciences for Sustainable Development, IYBSSD 2022. (see <https://iupac.org/iybssd2022/>)

Education Imperatives in the 21st Century

The conference theme, Responding to 21st Century Imperatives in Chemistry Education, was reflected in the seven programme themes with Chemistry Teaching and Learning, Pedagogy and Cognition being the most dominant followed by Teacher Education, Teacher Knowledge and Continuous Professional Development. Chemistry for Sustainability also featured as a strong theme. The programme included a total of 127 presentations, comprising five plenary lectures, 14 invited lectures, 74 oral presentations, 29 posters and five workshops. COVID-19 infections and travel restrictions meant that two of the plenary lectures and four of the invited presentations were delivered online. The five plenary lectures reflected the main programme themes. A brief description of each lecture follows:

• Bridging the theory-practice divide in chemistry education through pedagogical content knowledge (PCK) presented by Elizabeth Mavhunga (Wits University, South Africa) in which she pointed out that chemical education is a discrete disciplinary field, with its own practice, specific content and decision-making processes. She works in the domain of topic-specific PCK and noted that teaching is often neat in planning, but explosive in practice.

• Systems thinking in foundational chemistry: connecting chemistry content to earth and societal systems was presented by Thomas Holme (Iowa State University, IA, USA). This presentation focused on systems thinking, planetary boundaries and context. He described various resources such as Systems-Oriented Concept Map Extension (SOCME), diagrams and writing assignments for teaching chemistry in context. The presentation was pre-recorded as Professor Holme was unable to attend due to COVID restrictions. Despite this, the session chair was able to facilitate a productive discussion.

• The role of chemistry education in managing humanitarian challenges was presented by Ruby Hanson (University of Education, Winneba, Ghana). She talked about humanitarian and environmental problems, and the role of chemistry in contributing to the problems as well as in solving them. Professor Hanson then explained how she had implemented these ideas in her practical classes. Interesting questions and comments included an observation that so-called rich countries were actually poor because they made others poor, with the counter argument that it is the governments in some countries that impoverish their own people.

• Empowering and inspiring the future generation: Uncovering relevancy and meaning in chemistry education was presented by Ozcan Gulacar (University of California, Davis, CA, USA). This presentation captured and held attention. Using an apple as a prop and an excellent slide presentation, he highlighted the need to make chemistry teaching relevant and to address social issues. Topics should be meaningful to students to capture their interest. One of the delegates noted that teachers would need to be trained as they need to understand the context to teach it in a meaningful way.

• The final plenary lecture was the last item on the conference programme: Hannah Sevian (University of Massachusetts, Boston, MA, USA) presented an asset-based approach to closing asymmetries and supporting student success in general chemistry. This was a live online broadcast from Boston which worked well as she could interact with the audience and answer questions herself. Professor Sevian noted that research reveals that most bridging and remediation programmes have very little long-term benefit. She described an asset-based intervention programme based on an anti-deficit achievement framework in the form of a supplemental course for general chemistry. This approach provided positive outcomes for students.

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At left, Participants at Teacher Day.

Below, Siphamandla Secondary School Grade 10 Mathematics and Physical Sciences learners display their pencil bags and mathematics sets. Pictured with Esihle Somfongo (left) and principal Lonwabo Mbeke (right).

Systems thinking and planetary boundaries were also described in numerous presentations and two workshops, as tools to help students to grasp multiple interactions between chemistry and human activities and the environment. This approach shifts the chemistry curriculum from the abstract to a focal point in the real world, making the subject more accessible and relevant.

The organisers introduced an innovation for the poster sessions, namely the elevator pitch. Each presenter was notified in advance that they would be invited to deliver a 1-minute presentation to “sell” their poster to the audience without the use of slides. These snapshot talks were presented at the start of the poster sessions and were effective in giving an overall picture of the posters to be viewed in the session. The quality of the pitch formed part of the criteria for judging the best poster for each session. Data from the post-conference survey revealed that this initiative received positive feedback from participants.

In addition to the oral presentations and posters, the conference offered several workshops focusing on aspects of teaching and learning of chemistry, two of which focused on systems thinking. Several leading researchers participated in a panel discussion on how to make research visible. This provided useful information about relevant journals and mentioned conferences as well as IUPAC structures. Chemistry Teacher International was highlighted as an emerging journal.

Leaving a legacy

In their bid for the ICCE conference, the organisers expressed their commitment to building a network of

chemistry education researchers and practitioners in the host country. This was achieved as about 40 % of participants came from South Africa, many of them were emerging researchers and post-graduate students. In-person conferences provide opportunities to build networks between researchers both in their own countries and abroad.

Teacher day

Hosting an international conference in South Africa allowed high school teachers to attend the Teacher Day which ran on Friday, 22 July in parallel to the programme of the conference. The programme, which was opened by IUPAC president, featured a variety of hands-on and heads-on activities to motivate and excite the participants, to make them think about their teaching and connect them to others in the profession. 102 teachers from across South Africa attended, the cohort represented a diverse group across a spectrum of schools from private to those in the townships. Experienced teachers presented interactive classroom activities to enhance the conceptual understanding of chemistry concepts and demonstrated how educational gamification can effectively motivate learners and stimulate their interest in science. Teachers were introduced to the IUPAC Periodic Table Challenge and

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Above, Young Ambassadors for chemistry work on experiments designed especially for young learners. One experiment involved magic inks, seen at right.

had an opportunity to reflect on the impact of lockdown over the past two years and to share experiences during and post lockdown. Lecture demonstrations are a popular way to capture interest and teachers enjoyed the presentation, A Pollutant’s Tale, which has been featured in 31 countries and on 5 continents, thus the audience was part of an international story. This presentation focused on atmospheric chemistry and climate change which ties in with the conference theme. The day concluded by considering how participants can create communities of science teachers who can support one another.

Stationery Drive

Delegates attending the ICCE 2022 (see IUPAC project 2021-031-2-050) conference were requested to contribute to a Stationery Drive to provide much needed items for local schools. The response to the call was excellent, many delegates brought the items requested while others donated money which enabled the organisers to buy mathematics sets as well as stationery bags to pack selected items for learners. Donations of stationery were made to 42 Grade 10 learners at Siphamandla Secondary School

in Khayelitsha. Stationery such as crayons and colouring pencils were donated to the Bokmakierie Primary School in Hazendal.

Young Ambassadors for Chemistry

Young Ambassadors for Chemistry, YAC, one of the flagship programmes of the IUPAC Committee on Chemistry Education, was hosted at the Cape Town Science Centre (CTSC), on Saturday, 23 July 2022. (see IUPAC project 2021-031-2-050.) The YAC committee organized a special Open Day at CTSC which included several activities contributed by the Centre itself. The theme chosen for the Open Day was Celebrating Chemistry—Chemistry for Sustainability. The Open Day represented the start of the IYBSSD activities in the region and was registered as such on the national record of IYBSSD activities. (see https://www.iybssd2022.org/en/events/

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open-day-to-celebrate-chemistry-and-introduce-theiybssd/) Sponsorship from IUPAC and Merck Global allowed free admission to the CTSC; over 700 children and their parents enjoyed the many activities on offer. The experiments designed for the day, such as magic inks, will form part of the ongoing suite of activities available at the Cape Town Science Centre.

Social and cultural events

As was the case for previous ICCE meetings, the conference in Cape Town featured several social and cultural activities.

Demonstration of indigenous African instruments

Professor Dizu Plaatjies from the College of Music at the University of Cape Town and his postgraduate student, Tabisa Dinga, presented the first item on the programme for the conference. The demonstration of musical instruments and music struck the right note to start the conference. It set the tone of a conference with an African flavour with its combination of academic and the indigenous knowledge (see https:// www.youtube.com/watch?v=pasCSMgm5QY). This was aptly described by one of the delegates:

“I really enjoyed the instruments demonstration. It was a great way to kickstart our brains in creating the cognitive impact that I know will have a lasting memory, at least for me, of this conference. I will always remember the time here, what I have learnt, and the people I have met. What a great way to start the conference!”

Visit to the Spice route

Excursions have been a feature of many ICCE conferences. The organisers chose the Spice Route which is situated on the slopes of the scenic Paarl Mountains, offering various tasting and aesthetic experiences. Visitors could relax and enjoy the beautiful scenery and sample the many local products on offer. These included chocolates, wine, cured meats, beer, and ice cream. Delegates were able to gather in small groups to chat and build friendships in a relaxed atmosphere.

Guests were welcomed by a performer dressed as a large Mali puppet which set the tone for the evening. This restaurant offers a tasting menu, with 14 different dishes from different African countries, all served at the tables thus delegates could relax without having to queue at a buffet. The entertainment in the form of puppets, singers, dancers, and face painters was innovative, with just the right mix of performance time and time in between for chatting. It represented an excellent introduction to African food and entertainment for international visitors, as well as being a very different

From top, a mali puppet and other performers showcase the regions rich artistic history for conference attendees. An african feast.

experience for most South Africans. As one delegate noted “the conference dinner was a terrific experience” see https://www.youtube.com/watch?v=_g5dksx4vGk

Feedback from delegates

89 delegates completed the post-conference survey online. Delegates appreciated being able to attend an in-person event, the opportunity to network, the location of conference venue, and the presentations. The few comments that appear to be critical confirm the authenticity of all the responses. Selected responses are shown below:

“Very open and collegiate atmosphere, very easy to talk to others. Super friendly and helpful staff at the hotel and also wonderful conference organisers. Very good social program, the conference dinner was a terrific experience. Brilliant how much the organisers managed despite the tight economic circumstances due to the lower than usual attendance. “

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“It was an excellent conference all around. It was really stimulating and engaging and so beneficial to be able to engage face-to-face with people after Covid isolation and virtual conferences. Very well organised. I don’t know why, but somehow the conference seemed to be particularly effective at encouraging discussion with a wide range of people—old and new acquaintances. I had so many highly stimulating discussions with so many different people throughout the conference. It was outstanding! Thank you! “

“Thank you so much for all the hard work you’ve put in over the years and your tenacity in making this a reality! Also great that you’ve put in so much effort to try to make a difference to the local community as well! “

“Overall good job given the uncertainty of the COVID pandemic, heartfelt congratulations for pulling off the conference after a delay of two years. I am very glad that many African chemistry educators are given a chance to showcase their research which might not be possible if the conference is held outside Africa. “

In summary, the conference achieved the objective of bringing the ICCE family together again at an in-person event. The conference enabled delegates from Africa to attend an international conference as well as leaving a legacy to promote the field of chemical education among secondary and tertiary educators. The local community was also enriched as items such as conference bags were made by women working in a non-government organisation which promotes job creation.

Acknowledgements

In my capacity as Chair of the Local Organising Committee I should like to thank the following people who contributed to the success of ICCE 2022:

• The President of IUPAC, Javier García Martínez for attending the conference and presenting inspiring messages to the delegates at the conference, the teachers who attended the Teacher Day, and the audience at the YAC activities at the Cape Town Science Centre. His ability to pitch the message at the level of the audience is to be admired.

• The Local Organising Committee for their hard work and persistence during the longest tenure of any organising committee in the history of

ICCE conferences, in particular René Toerien, who organized both the Teacher Day and the Stationery Drive.

• The National and International Advisory boards for input on various aspects of organising the conference, in particular thanks are due to Marissa Rollnick for compiling the conference programme and Helen Drummond for taking notes during the conference.

• The reviewers for their time and effort necessary to review the abstracts.

• The delegates, whose presence was so gratifying after the uncertainty posed by the COVID-19 pandemic. Thank you for their excellent presentations, posters, and workshops.

• Jan Apotheker and Marietjie Potgieter, the past and present chairs of the IUPAC Committee for Chemistry Education, for their guidance and support through many discussions about logistics and planning.

• The sponsors for financial support.

• Debbie Rorich and her staff from Event Management solutions whose can-do attitude in the face of many obstacles was instrumental in bringing plans to fruition in terms of running the conference.

I should like to end with a quote from Jonathan Jansen who gave a brief address at the opening ceremony. His message sums up the challenge for chemistry educators in a changing world: He urged the delegates to: “teach chemistry for attitude, teach chemistry for meaning, and teach chemistry for change.”

ICCE—a short historical perspective by Elise de Vries

The pandemic of 2020 prompted me to conduct research into the teaching and learning of chemistry, and so as a new member of the Chemistry Education community, I eagerly anticipated the commencement of the 2022 International Conference on Chemistry Education (ICCE). conference. As a first timer, I was interested in the conference’s history, and my objectives were to understand global educational concerns, past and present, and look for solutions to my classroom dilemmas.

36 Chemistry International January–March 2023

Bette Davidowitz, a professor at the University of Cape Town, is chair of the L ocal Organising Committee (LOC).

Conference Call

At right, the welcome address of Javier García Martínez at the opening ceremony.

Below right, Bette Davidowitz, 26th conference chair.

The first ICCE conference was hosted in Frascati, Italy, in October 1969. The conference has always been held biannually, save for two occasions. The first occasion occurred in the early 1990s when the event was changed to fall in an even year and was thus held two years in a row. The second occasion occurred more recently when the 26th conference was postponed in 2020 due to the COVID pandemic, resulting in a fouryear hiatus. Given this, Bette Davidowitz, the chair of the 26th conference, received recognition for her dedication to planning the event for five years and for holding the position of conference chair for the most extended period.

The ICCE conference has been held in several countries, some of which have hosted the event more than once. The 26th conference was the fourth to be held in the Global South and the second to be held in Africa. As a result of its location, it attracted a sizable number of African delegates, with an equal number of international and African attendees. However, due to travel restrictions and numerous global events, fewer delegates attended this conference than previously hosted ICCE events. Thus, with 150 participants, the conference had an intimate atmosphere, making networking and establishing contacts easier.

The 26th conference, “Responding to 21st centenary imperatives,” was strongly linked with the 2030 Sustainability Development Goals, which were presented by the IUPAC president, Javier García Martínez, in the opening ceremony. The theme of sustainability was revisited throughout the conference as it was restated in the plenary presentations of Thomas Holmes (Iowa State University), “Systems thinking in foundational chemistry: connecting chemistry content to earth and societal systems;” Ruby Hanson (University of Education, Winneba), “Role of chemistry education in managing humanitarian challenges;” and Ozcan Gulacar (University of California, Davis), “Empowering and inspiring

the future generation: Uncovering relevancy and meaning in chemistry education.” These presentations demonstrated how closely chemistry is tied to the Earth’s systems and humanity, highlighting the significance of educating society about these connections to build a sustainable future. Similar themes have been discussed at earlier conferences, as seen from the conference themes. Therefore, there is a repeating message that chemistry educators must recognise their obligations to the environment and future generations.

The 26th ICCE programme had seven core themes, and the majority of the oral presentations were in the category of Teaching and learning, pedagogy, and cognition. Looking over the programmes of the two previous conferences revealed that this core pedagogical theme was also included, although the 26th conference had a more significant number of presentations on the topic. According to the percentage contribution, the Australian conference

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placed a stronger emphasis on learning in the lab, whereas the Malaysian conference focused on teaching and learning chemistry at the secondary level. Public awareness and sustainability were topics covered by all three conferences, highlighting, once again, their significance and the necessity for our attention.

The main message of the 26th conference was that we, as chemistry educators, must reconsider how we teach the next generation and do more to prepare them for the challenges ahead. In her closing speech, Marietjie Potgieter stated, “There is an urgency for action, as we need to rethink our practices as the

imperatives are pressing.” One approach, described in numerous presentations and two workshops, was the use of systems thinking and planetary boundaries as tools to help students grasp multiple interactions between chemistry and human activities and the environment. This approach shifts the chemistry curriculum from the abstract to a focal point in the real world, making the subject more accessible and relevant.

Overall, the conference left me with the impression that many aspects of Chemistry Education research still need to be explored. This is understandable as chemistry education will adjust, expand, and change

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Previous ICCE conference themes ICCE hosting countries and dates (Source: Chemistry International, Vol. 26, No. 6, p. 15, 2004)

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2016 - Malaysia 2018 - Australia

Teaching & learning chemistry at the secondary level 22 Linking to secondary education research 11

2022 – South Africa

Pedagogy and other T & L methodologies 11 Re-imagining the chemistry classroom paradigm 17 Teaching & learning, pedagogy & cognition 34

New technologies in chemical education 5 Translating assessment into the next dimension 12 Curriculum and assessment reform initiatives 4

Tertiary chemistry education & lifelong learning 16 Enhancing the transition to tertiary chemistry 11 Effective instruction in the online environment 11

Chemistry / science teacher education 3 Teacher education, knowledge & development 12

Research in chemical education 12 Creating the nexus between research & practice 14

Laboratory classes in chemical education 4 Joining the dots in laboratory learning 20 Rethinking laboratory training post-COVID-19 7

Public awareness and appreciation of chemistry 8 9 Context and diversity in chemistry education 11

Green & environmental chemistry education Chemical weapons and chemical safety

11 8 Systems thinking in chemistry education 6 Chemistry for sustainability 15

ICCE oral presentation frequency of core themes at the conferences in 2016, 2018, and 2022 (Source: conference programmes)

as it responds to the urgent needs of the global community. I’d like to end with a quote from the conference that perfectly encapsulated what the community is attempting to accomplish.

As stated in his opening address, Johnathan Jansen advised delegates to engage in “Teaching for attitude, teaching for meaning and teaching for change.”

Acknowledgements

Thanks to Bette Davidowitz, Morton Hoffman, and Choon H Do for providing insights and material to complete this article.

Elise de Vries <devriese@cput.ac.za> works in the Chemistry Department at the Cape Peninsula University of Technology, in Cape Town, South Africa

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Green Chemistry in Greece

The Green Chemistry Community Gathers Together in Greece to Advance the 2030 Agenda.

by Javier García Martínez

A few months after the launch of the International Year of Basic Sciences for Sustainable Development (IYBSSD), several hundred chemists joined in Athens for the 9th IUPAC International Conference on Green Chemistry 5-9 September 2022. This meeting was co-organized by the Association of Greek Chemists and the IUPAC interdivisional Committee on Green Chemistry for Sustainable Development (ICGCSD) with the objective of bringing together all relevant stakeholders from academia, research, industry, NGOs, policymakers and society, to exchange and disseminate knowledge and ideas that promote the concept of green chemistry, sustainable development, and circular economy.

During his opening remarks, IUPAC President, Javier García-Martínez said “As we meet here in Athens, a series of consecutive heat waves continue to cause record-breaking temperatures. This summer, many countries have suffered devastating fires that have destroyed more than three million hectares and affected the lives of tens of thousands of people. Along with climate-related trends, such as droughts, this situation is threatening the nutrition security and the political stability of many countries. That is why this meeting is so important to identify and accelerate the solutions we so urgently need. The technologies that will be presented and discussed this week are instrumental to overcome the challenges we are facing”.

During this meeting, Pietro Tundo, founding chair of ICGCSD was presented with the lifetime achievement award by the Association of Greek Chemists and Vivek Polshettiwar, received the 2022 IUPAC-CHEMRAWN VII Prize for Green Chemistry in recognition of his outstanding contributions to the development of novel

nanomaterials for catalysis, solar energy harvesting, and CO2 capture-conversion to tackle climate change. (https://iupac.org/vivek-polshettiwar-is-awarded-the2022-iupac-chemrawn-vii/)

Paul T. Anastas, Director of Yale University’s Center for Green Chemistry and Green Engineering delivered the plenary talk “Green Chemistry, . . . to solve most of the world’s problems” in which he summarized some of his main contributions to the field of green chemistry over the last decades and comment on the challenges we face to make a significant difference in the way the chemistry enterprise relates with the Planet.

This 9th ICGC is part of a series of international congresses on green chemistry and sustainable development that started in Germany (2006) and is co-organized by the IUPAC ICGCSD. Its current chair, Buxing Han gave a short presentation on the goals, activities, and projects of this IUPAC interdivisional committee and his vision on the future of green chemistry for sustainable development.

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Vivek Polshettiwar received the 2022 IUPAC-CHEMRAWN VII Prize for Green Chemistry, from Prof. Pietro Tundo (left), founding chair of the IUPAC ICGCSD. Group picture of the participants of the 9th International Conference on Green Chemistry, taken at the Zappeion Megaron, Athens, where the event was held.

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With the participation of representatives from 74 countries, the IUPAC International Conference on Green Chemistry is the most global meeting on this topic that included sessions on green solvents, sustainable catalytic and synthetic processes, biomass conversion to fuels, chemicals and polymers, CO2 utilization, alternative fuels and green energy, benign low-energy chemical processes, nanomaterials for energy and the environment, pollution prevention and remediation, computational chemistry, green chemistry metrics and environmental assessment, sustainable industrial processes, waste recycle and valorization, and circular (bio)economy.

The conference program consisted of 9 Plenary and 17 Keynote Lectures, 200 Oral and 300 Poster presentations. Five Special Issues will be dedicated to the 9th ICGC, in the journals Pure and Applied Chemistry (IUPAC/De Gruyter), Sustainable Chemistry & Engineering (ACS), Green Chemistry (RSC),

Theoretical and Computational Chemistry

The Challenges of Organizing a World Congress During a WHO Pandemic

by Russell J. Boyd, Alex Brown, Gino A. DiLabio, and Stacey, D. Wetmore

The World Association of Theoretical and Computational Chemists [1] (WATOC) has held its world congress every three years since 1987, but the pattern changed unexpectedly in 2020. Planning for the 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020) in Vancouver in August 2020 was in the final stages when the World Health Organization declared COVID-19 to be a pandemic on 11 March 2020. It immediately became clear that WATOC 2020 would have to be postponed.

The Organizing Committee quickly determined that the chosen venue was available during only one week in July 2021. Delaying the Congress one year required corresponding with over 500 individuals: the presenters of 12 plenary lectures, 252 invited lectures and 180 invited communications, and the 60

Paul Anastas presenting the Periodic Table of the Elements of Green and Sustainable Chemistry during his plenary lecture. (see book of the same title, ISBN 978-1-7345463-0-9, published at https://greenchemistry.yale.edu)

Sustainable Chemistry and Pharmacy (Elsevier), and Catalysis Today (Elsevier), featuring selected high-quality papers presented at the conference.

https://greeniupac2022.org/

session chairs. These speakers represented delegates from over 60 countries, with over 33% being women. Furthermore, dozens of contracts and commitments had to be renegotiated. Following the example of the 2020 Tokyo Olympics, and with the approval of the WATOC Officers, the Organizing Committee decided that the WATOC 2020 moniker and logo would remain the same, irrespective of the actual Congress dates.

By October 2020, planning was in the final stages for a second time and the abstract portal was reopened. The organizers were preparing to welcome more than 1200 participants. However, in January 2021 it became clear that WATOC 2020 could not proceed as an in-person event in July 2021. With the support of the WATOC Board to host the congress in-person, the Organizing Committee had to go through the challenging process of rescheduling once again.

The availability of vaccines in 2021 led to renewed optimism and consequently the Organizing Committee proceeded to plan WATOC 2020 for the third time. The Vancouver Convention Centre was only available during the week of 3-8 July 2022. In addition to conflicting with the July 4th Independence Day holiday which could limit the participation of some speakers from the USA, many original speakers and session chairs were unable to commit to the new dates. In fact, more than 100 of the 504 individuals identified in the preliminary program of April 2020 had to be replaced.

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WATOC Congresses

Congress Month Location Chairs

WATOC 1987 August Budapest, Hungary

Participants

Imre Csizmadia 475

WATOC 1990 July Toronto, Canada Imre Csizmadia 590

WATOC 1993 July Toyohashi, Japan Keiji Morokuma 475

WATOC 1996 July Jerusalem, Israel Amiram Goldblum 369

WATOC 1999 August London, UK Mike Robb and Henry Rzepa 650

WATOC 2002 August Lugano, Switzerland Hans-Peter Lüthi 620

WATOC 2005 January Cape Town, SA Kevin Naidoo 407

WATOC 2008 September Sydney, Australia Leo Radom 830

WATOC 2011 July Santiago de Compostela, Spain Manuel Yáñez and Otilia Mó 1353

WATOC 2014 October Santiago, Chile Alejandro Toro-Labbé 792

WATOC 2017 August Munich, Germany Christian Ochsenfeld 1520

WATOC 2020 July 2022 Vancouver, Canada Russell Boyd 925

The Organizing Committee received many requests to make the congress a hybrid event. By late 2021 many large organizations, such as the American Chemical Society, had demonstrated that hybrid meetings could be successful. However, careful consideration of the logistics and financial implications led to the conclusion that WATOC 2020 would have to be an in-person event. Once again, the abstract portal was opened in October 2021.

In February 2022, the Organizing Committee announced that WATOC 2020 would proceed in July 2022 unless the circumstances made it impossible to proceed safely. At the time, there was still much uncertainty about the state of international travel and COVID-19 infection rates remained alarmingly high. The number of abstracts and registrants rose steadily during March and April, but it was not smooth sailing. For every two or three new abstracts and registrants, the Organizing Committee received a cancellation. Keeping accurate records was a challenge for the small number of organizers.

The organization of WATOC 2020 continued in a state of flux in May and June. In May, a draft program needed to be developed, which grouped submitted abstracts according to themes ranging from method development to biosystems, industry initiatives and quantum computing, to name just a few examples. Nevertheless, the number of withdrawals continuously escalated after the preliminary program was circulated to participants.

By mid-June the pocket program (a unique feature of WATOC Congresses) had to be designed and printed [2]. To keep a full program, Stacey Wetmore diligently dealt with daily cancellations, promoted authors of invited 10-minute communications to invited 20-minute lectures, and contacted and promoted early career researchers from posters to invited communications. All attempts were made to preserve diversity and maintain thematic sessions. At the same time, Alex Brown tackled the difficult task of securing and assigning session chairs.

Despite heroic efforts, it was impossible to secure speaker commitments before going to press. At the time of printing, the pocket program listed 12 plenary lectures, six of which were to be given by the 2018, 2019 and 2020 WATOC Medalists and an additional six by leading computational chemists chosen to provide an excellent representation of the many exciting subdisciplines. The chemical education session was scheduled to have two open discussion sessions as described below. Only one of the 252 invited lectures and five of the 180 invited communication slots were not filled in the pocket program. With the help of Krista Leroux and Zac Hawkins, the program was sent to the printer.

After the pocket program was finalized, many speakers had to make the difficult decision to cancel their attendance due to the ongoing impacts of COVID on health and travel. Problems arose from the inability to obtain visas due to overburdened government offices, COVID cases arising from other meetings, and

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See photo album @ watoc2020.ca

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Plenary Lectures

Day Lecturer Affiliation WATOC Medal

Sunday Angela Wilson Michigan State University, USA Joachem Sauer Humboldt University, Germany 2019 Schrödinger Medal

Martin Head-Gordon

UC Berkeley, USA 2020 Schrödinger Medal

Leticia Gonzalez University of Vienna, Austria

Monday Kendall Houk UC Los Angeles, USA

Tuesday Trygve Helgaker University of Oslo, Norway

Wednesday Klaus Ruedenberg Iowa State University, USA 2018 Schrödinger Medal

Thursday Alexandre Tkatchenko University of Luxembourg 2020 Dirac Medal

Friday Sharon Hammes-Schiffer Yale University

Satoshi Maeda

Hokkaido University, Japan 2019 Dirac Medal

Erin Johnson Dalhousie University, Canada 2018 Dirac Medal

Roald Hoffmann Cornell University, USA

delays or cancellations of international and domestic flights. Therefore, the on-line program was maintained by Stacey Wetmore as the most accurate record of events. Hourly changes were being made up to the eve of the 3 July Opening Ceremony and continued throughout the congress. While challenging, the efforts were rewarding as they provided many post-doctoral fellows the opportunity to showcase their research with a short talk at an international conference. In the end, 89% of the speaking slots remained occupied.

On Sunday, July 3, 2022, the Opening Ceremony finally took place in the Vancouver Convention Centre amid much excitement and anticipation. For many of the 925 participants, it was the first in-person conference in over two years. The four plenary lecturers rose to the occasion with their outstanding presentations on many contemporary topics. The first day concluded with a well-attended and lively welcome reception.

WATOC 2020 featured three special symposia, two of which honoured legendary leaders in the field, while the third focussed on the teaching and chemical education aspects of computational and theoretical chemistry.

A full-day symposium honoured the late Tom Ziegler (1945 – 2015), a towering figure in the development of density functional theory (DFT) and its applications, and the original driving force behind Canada’s bid to bring the WATOC Congress to Vancouver. His seminal contributions spanned nearly five decades. He is known especially for his ground-breaking contributions to the chemistry and spectroscopy of heavy-metal complexes. Ziegler was amongst the earliest chemists to adopt/adapt DFT

(he called it a Damned Fine Theory!). The symposium, organized by Dennis Salahub, followed the Plenary Lecture by Trygve Helgaker (Norway), and included 12 Invited Lectures and 10 Invited Communications with presenters from Canada, USA, Poland, Germany, The Netherlands, and France. As mentoring and fostering the careers of “next-generation” scientists was a constant preoccupation for Ziegler and recognized by the Canadian Society for Chemistry Tom Ziegler Award for “an outstanding early-career contribution to theoretical and/or computational chemistry,” several contributions were from early career researchers. The symposium demonstrated the breadth and the depth of Tom’s influence on theoretical and computational chemistry. He is deeply missed.

Wednesday morning began with an amazing pre-recorded 2018 Schrödinger Medal lecture by Klaus

WATOC 202O Organizing Committee

• Russell Boyd, Congress Chair, Dalhousie University Scientific Executive

• Alex Brown, University of Alberta

• Gino DiLabio, University of British Columbia

• Stacey Wetmore, University of Lethbridge Logistics, Management and Operations

• Joan Kingston, Treasurer and Logistics Manager

• Krista Leroux, Website and Graphic Design Coordinator

• Zac Hawkins, Technical Program

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Ruedenberg and continued with a half-day symposium in his honour. The symposium was organized by Mark Gordon (Iowa State University), chaired by WATOC Past-President Leo Radom (University of Sydney), and included prominent collaborators, former students, and admirers of the honoree. Unfortunately, health considerations within the context of the pandemic prevented Professors Gordon and Ruedenberg from attending in person.

The participants took a break from the intense scientific program on Wednesday afternoon. About 500 went on a harbour cruise that included Coal Harbour, English Bay, and False Creek, while about 300 enjoyed some of the major tourist attractions in the Vancouver area, including Grouse Mountain, the Seato-Sky Gondola, the VanDusen Botanical Garden, and the Museum of Anthropology. The Congress banquet Wednesday evening featured an upbeat performance by the young musical troupe Showstoppers, a Canadiancentric trivia contest (won by two non-Canadians), and a very entertaining and thought provoking after-dinner talk by Don Weaver, a renowned computational chemist and neurologist from the University of Toronto.

The chemical education session started with an analysis of how the presence of computational chemistry in the Journal of Chemical Education has evolved over two decades. The marriage with laboratory experiments was noted as becoming far more common, a theme that continued throughout the session with examples that spanned a wide range of techniques. Another two-decade perspective was given on how the importance of data and its management has been reflected in courses, evolving most recently into the coupling of electronic computational notebooks with modern FAIR data publication and the role of IUPAC in developing modern standards for these processes [3]. Subsequent talks focussed on many interesting topics, including how modern valence bond and molecular orbital theories are complementary in building electronic theories of molecules. Henry Rzepa (Imperial College) played a leading role in organizing the symposium and led the discussion periods, which were added due to last-minute cancelations.

The WATOC organizers were thrilled to receive 421 posters from students (undergraduate and graduate) and post-doctoral fellows, which were eligible for awards provided by PeerJ (peerj.com). To make the judging manageable, Alex Brown devised an innovative crowd-source approach whereby WATOC participants voted via a Google form for their top three posters in each session. The ten posters receiving the highest percentage of votes were selected for the poster awards,

which were announced at the Closing Ceremony on Friday. The winners are entitled to a free publication in a PeerJ journal (subject to peer review) and a feature article about their research on the PeerJ blog site.

Additional posters were presented by faculty members and established researchers from industry and research organizations. The poster sessions were very well attended and continued past the 10 PM closing. Light refreshments nurtured the lively discussions of world-class science presented at WATOC [4]. The posters covered a broad spectrum of computational chemistry research including such diverse topics as artificial intelligence, atmospheric chemistry, catalysis, chemical biology, electronic structure theory development, quantum computing and quantum dynamics.

WATOC 2020 concluded on Friday with another four exceptional plenary lectures, including two by recent Dirac medalists which point to a very bright future for the discipline. The final lecture by Roald Hoffmann entitled, “Simulation versus understanding: A tension, and not just in our profession”, was an incredible tour de force presentation that left the audience with much to think about. Professor Hoffmann included Jean-Paul Malrieu as an author in recognition of their many discussions on the tension between simulation and understanding, including the moral implications of artificial intelligence. Following the invitation from Professor Trygve Helgaker to WATOC 2025 in Oslo, WATOC President Peter Gill (University of Sydney) closed the Congress with his inimitable elegant comments and reflections on WATOC 2020 and the future of our discipline. The challenges of organizing, hosting, and attending the congress will make this an event to remember for years to come.

References

1. The original name, the World Association of Theoretical Organic Chemists, was subsequently change to the World Association of Theoretically Oriented Chemists and more recently to the World Association of Theoretical and Computational Chemists, but the acronym WATOC was retained.

2. The pocket program and the final program, including last-minute changes, are available at watoc2020.ca.

3. R. M. Hanson, D. Jeannerat, M. Archibald, I. Bruno, S. Chalk, A. N. Davies, R. J. Lancashire, J. Lang and H. S. Rzepa, IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) –guiding principles, Pure App. Chem., 2022, DOI: 10.1515/ pac-2021-2009.

4. The official congress photographs, which capture the atmosphere of the poster sessions, lectures and social events are available at watoc2020.ca.

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Assessment of Performance and Uncertainty in Qualitative Chemical Analysis

by Brynn Hibbert, Teo Tang Lin, Ricardo Bettencourt, Stephen R. Ellison, Elvar Theodorsson, Paulo Pereira, Melissa Kennedy, and Wayne Dimech

An online workshop organized in January 2022 was brought together by like-minded people who recognizes the importance of the long-awaited Guide [1]. While the Guide is published in an open-access format, proactive dissemination and communication are fundamental to achieve the desired impact, which encompasses continued implementation and application to a wide field such as analytical chemistry, forensics, and laboratory medicine. The idea of a workshop was thus conceived. To connect individuals from various communities into the common sphere of interest, we leverage on the websites of the event’s sponsor, being the Eurachem, the Cooperation on International Traceability in Analytical Chemistry (CITAC), the Health Science Authority (HSA), Singapore and IUPAC and push messaging through pre-established networks with professional bodies.

The 12-hour event which spread across four days, created an inclusive community of participants centered around the core issue of how to express the validity of qualitative analytical results. The fundamental concepts of terminologies and content of the Eurachem/CITAC were brought to the participants in the very first session and formed the basis of subsequent discussions. Bite-size examples linked to historical stories, personal experiences or published works supplemented by the speakers enhanced the meanings and know-how for the use of the guide.

This workshop achieved a very active participation, with over 500 unique individuals from about 75 countries/territories around the world (Diagram 1). The participants have interacted with the authors of the Eurachem/CITAC Guide directly and with the workshop speakers via chat channels available during the online workshop and emails. The post workshop feedback revealed improved knowledge on the topic after the workshop and the ideality of the duration of each session (three hours). Individuals participated in the workshop mostly for work-related reasons or personal upgrading of knowledge. Over 75 % of the respondents saw medium to high impact of the Guide on their immediate goals, while about 74 % of them (out of 68) are likely to apply the Eurachem/CITAC Guide. Participants valued the e-Certificate of Attendances,

which were automatically issued to attendees who stayed through most of a session. Acknowledging challenges posed by the different time zones and other commitments of individuals, the recordings of the sessions were promptly shared through the websites of Eurachem [2], CITAC [3] and HAS [4]. The proactive model of communications and dissemination of the Guide (Diagram 2) may encourage others to embrace the use of digital tools to increase the visibility of valuable and useful references.

First session covering terminology and content of the Eurachem/CITAC Guide

The first day of the workshop started with a presentation from Gunnar Nordin from EQUALIS AB, Sweden, on terminology for the management of qualitative analysis entitled “The VIM4 approach to nominal properties.” Dr Nordin discussed the differences between the determination of a quantity, an ordinal quantity or a nominal property.

The second communication of the day was delivered by one of the editors of the Eurachem/CITAC guide on the Assessment of the Performance and Uncertainty of Qualitative Analysis, Ricardo Bettencourt da Silva from University of Lisbon, Portugal. Dr Silva is the current chair of the Qualitative Analysis Working Group that produced this guide. This presentation discussed the socio-economic relevance of qualitative analysis, the quantitative or qualitative nature of the information considered, and the difficulty of assessing the performance of highly selective methods exclusively from experimentation. For instance, reliable quantification of a 1 % false positive rate requires performing at least 1500 tests on negative cases. Dr Silva mentioned that an alternative to the experimental assessment of the performance of some analytical methods is testing the classification through database search or by modelling instrumental signals. Usually, database searching only allows an initial assessment of performance since the diversity of items on the database is often not representative of the studied population of unknown items. Database searches are frequently used in qualitative analysis using the optic of mass spectrometric techniques. Monte Carlo simulation of instrumental signals of positive and negative cases can be used to quantify the probability of true and false decisions on the used classification criteria. Dr Silva also presented the list of contents of the Eurachem/CITAC Guide.

Stephen R. Ellison from LGC, United Kingdom presented the third communication. Dr Ellison is another editor of the guide and was the former chair of the Qualitative Analysis working group. His

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communication discussed alternative metrics for quantifying the performance of qualitative analysis, such as the posterior probability of a case given the observation of respective evidence and the likelihood calculated from Bayes’ Theorem. Dr Ellison presented a comprehensive and graphical description of the role of information of the prevalence of cases known prior to the test, on the probability that the most probable case is correct. He highlighted that the Guide provides tools for quantifying and expressing the uncertainty of qualitative analysis results but does not make a recommendation as to whether such uncertainties should, or should not, be reported to customers. This is currently left to laboratories’ discretion, in the light of regulation and accreditation body requirements. Where the laboratory does choose to report information on confidence in a qualitative analysis, however, the Guide does recommend caution to ensure that the information is presented clearly and in a manner that avoids misinterpretation.

The last two presentations of the first day of the workshop discussed examples of applications of the theory described in the Guide. The identification of trace levels of compounds in foodstuffs by GC-MS-MS was discussed and the identification of drugs of abuse in urine by enzyme multiplied immunoassay (EMIT) by Dr Silva and Dr Ellison, respectively. The first example illustrated the simulation of the instrumental signal to quantify the performance of highly selective identification methods. The second example presented and compared different metrics to express confidence in reported results.

Second session covering qualitative chemical analysis

The second workshop session focused on applications of performance and uncertainty evaluation in chemical analysis. This included application to identification of unknown materials, such as controlled drugs, and environmental applications. The methods used included spectroscopies (infrared, Raman, uv-visible, fluorescence), and combinations of mass spectrometric and chromatographic information.

Beginning the session, Dr Ellison discussed the assessment of infrared chance match probabilities. These correspond to false positive rates and are a key input to any assessment of the performance of a spectroscopic identification procedure. The response rates can be approached either practically, using databases or other information, or from theoretical considerations. In the examples shown, library match rates showed consistently higher chance match probabilities

than the simplest theoretical approaches, suggesting that theoretical approaches might be best used for comparing approaches rather than for assessing confidence in practice. A practical limitation of library matching, however, was that spectral libraries are not generally intended to represent a possible target population; rather, they intentionally include only one example of each material. This, too, leads to chance match probabilities that can differ from performance in the field, where a single material may appear disproportionately often.

Dr Silva discussed the identification of microplastics in environmental applications, using attenuated total reflectance FT-IR. This is increasingly important because of the increasing quantity of plastics now entering the environment each year. The process includes isolation of particles, micro spectroscopy, and automated or manual identification. Automated identification, in particular, relied heavily on establishing clear matching criteria, together with consistent signal processing and other data treatment, including rejection of spectra showing excessive biofilm contamination or insufficient signal strength. False response rates were evaluated by a bootstrapping method, and an optimal automated identification process chosen based on the best performance. Likelihood ratios were derived from the true and false response rates to give an indication of confidence in the results; for the purpose of research, a likelihood ratio of 19 (equivalent to a probability of about 95 %) or more was considered sufficient for characterising microplastic burdens in the environment.

Brynn Hibbert from University of New South Wales, Australia described some examples of the combination of evidence from different analytical methods, applied to the identification of the origin of oil spills in accidental environmental releases. Several analytical techniques had been used to examine the test samples, including UPLC with UV and with fluorescence detection, GC-MS, and isotope ratio determination by GCMS. The key tool for combining evidence from the different techniques was Bayes’ theorem, which provides a natural approach to updating probabilities as evidence accumulated. This made it possible to obtain a single probability of matching each possible source, providing a direct indication of confidence in the conclusions.

The session concluded with a lively discussion session, addressing some of the challenges in quantifying performance of qualitative chemical analysis. The issue of metrological traceability was clearly still important for qualitative analysis, where the identification methods used measurements of quantities. In addition,

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Diagram 1: A map to illustrate the degree of outreach of the online workshop. Only a subset of the countries/territories from which the participants of the workshop come from is plotted on the map due to limited space

Diagram 2: Illustration of model used to disseminate the Eurachem/CITAC Guide to various stakeholders and users

issues of authenticity and provenance (sometimes also described in terms of documentary or other traceability) were often very important; comparison with a reference specimen was only useful if the authenticity of the reference specimen could be demonstrated. These issues were particularly important for certifying reference materials for qualitative analysis. Similarly, the reliability of spectral libraries, reference data etc. needed to be demonstrated. In addition, it was important to ensure that reference data were acquired under conditions that matched the individual laboratories’ procedure, underlining the need for good documentary evidence of the origin of reference data.

A different challenge was the difficulty of ‘propagating’ uncertainties through a qualitative process. For example, a reference spectrum might have an associated uncertainty that could be handled using Bayes’ theorem for purely qualitative information. Quantitative

measurement uncertainty information could also be used to estimate performance in qualitative methods, particularly based on decision thresholds, but it would still be difficult to incorporate information on (for example) variation in field sampling. In practice, this relied on extensive field tests; a good example was the requirement for comprehensive field testing for approval of Covid-19 test kits.

Third session covering qualitative forensic analysis

The Forensic Science session was organised and chaired by Melissa Kennedy, ANSI National Accreditation Board/ANAB, United States. After an introduction by Ms Kennedy four very different speakers (academic lawyer, academic analytical chemist, forensic DNA specialist and a forensic scientist who deals with standards) gave their views of the state of

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forensic science in the light of the Eurachem/CITAC Guide. There was a lively discussion following the talks, joined by Dr Ellison who was involved with forensic matters at LGC, UK, before the forensic laboratories were moved elsewhere.

It could be said that a theme running through the presentations was that although forensic science is the sine qua non of qualitative analysis (either the defendant is guilty or not guilty), the issues that affect the usefulness of scientific evidence go far beyond the uncertainty of a qualitative result. The first speaker, Law Professor Gary Edmond spelled out the “very low bar” that the legal system presents in terms of admissibility. Despite efforts to set reliability standards for scientific evidence, the expert who simply declares “that there is a match”, or “the defendant handled the weapon”, or “based on my 25 years of experience the similarities are clear”, is more often than not allowed to say his piece without challenge. There has been some attempt at progress. For example, in the USA, ballistic experts used to say that a bullet came from a gun; now they must say “to a reasonable degree of ballistic certainty.” But is this any better, and what does it actually mean? Professor Edmond’s advice to the forensic scientist was to be “driven by the science.”

Two examples of uncontrolled experts were given by Emeritus Professor Hibbert who recounted two Australian murder trials about 25 years apart. In the first a geologist was allowed to call a match between dirt on the jeans of a body and dirt in the boot (trunk) of the defendant’s car. No validation, no likelihood ratios, and no uncertainties of either the quantitative or qualitative results. In the second case in 2020, evidence of lead isotope ratios by Multi-Collector Inductively Coupled Plasma Mass Spectrometry, which has a fantastic repeatability (relative ~0.01 %), was used to declare that bullets in a body had come from a box of bullets in the possession of a defendant. As before there was no validation, but this time the judge determined the evidence was not admissible. There was also no attempt to calculate likelihood ratios, not true positive rate/ false positive rate (see Guide p15), but the wider question of how many other identical bullets had been sold was not addressed. Even accepting the match with no uncertainty, there needed to be only one more box of bullets from the same pig of lead (batch) in circulation as a possible source of the murder bullets to reduce the likelihood ratio ( P(E|HP)/P(E|HD) ), to 1, that is the evidence favours neither prosecution or defence.

The third talk was in the safer realm of DNA analysis. Associate Professor Michael Coble from University of North Texas Health Science Center in Fort Worth,

United States, gave a clear exposition on the use of probabilistic software for genotyping. Just 10 years ago some 75 % of US laboratories were using combined probability of inclusion (CPI). The CPI refers to the proportion of a given population that would be expected to be included as a potential contributor to an observed DNA mixture. In a landmark paper (of which Dr Coble was an author) [5] the use of likelihood ratios was strongly recommended, and now in the US over 60 % of laboratories are using probabilistic software. In one of his examples using the modified random match probability approximately 1 in 400 trillion individuals would also be included in the mixture. He explained how this can be turned into a likelihood statement (“the evidence is 400 trillion times more likely if the stain came from the person of interest, than if it came from an unknown, unrelated individual”). In response to a question from the audience Dr Coble explained how different levels of uncertainties can be taken account of.

Finally, Agnes D. Winokur who chairs the National Institute of Standards and Technology (NIST) Organization of Scientific Area Committees for Forensic Science (OSAC) Seized Drugs Sub-committee, discussed the current status of consensus-based standard development efforts in statistical reporting for qualitative analysis (identification) of seized drugs. There is no need to sell the utility of developing standards, but the talk put into perspective how difficult it is to produce a workable standard with the buy-in of all stakeholders. Taking estimation of ‘error rates’ as an example, three approaches: evaluating competency and proficiency tests, evaluating quality control samples, and evaluating re-analysis of casework were described. ASTM has published three standards for microcrystal tests for amphetamines and other drugs. The problems with using interlaboratory studies to develop standards occupied three slides and the practicalities of organising laboratories with limited budgets and time, different equipment, not to mention how to make test samples resemble real forensic cases, or even how to ship drug samples around the country made the point that a lot of effort must be put into making standards.

Questions raised after the talks revolved around the utility of likelihood ratios. If the LR is 400 trillion how can a jury not read this as ‘guilty’? The probability of human error in the forensic process must be greater. Dr Ellison said that in the UK only DNA evidence was given in terms of likelihood ratios and offered the use of verbal equivalents (‘strong support’ etc., see Table 5 in the Guide). The ability of most people who make up juries have little grasp of large numbers (Professor

49 Chemistry International January–March 2023

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Edmond suggested >10 according to a study of a colleague from the School of Psychology), and whether a number or verbal equivalent were given, courts would tend to hear ‘support for the prosecution hypothesis’.

As Dr Ellison, remarked: “And I think, you know, worrying about whether [the LR is] 5 or 106 or 1010 pales into insignificance by [the question] “are we telling you the right thing?”. I think that is one of the biggest challenges in conveying forensic evidence of this kind. What does the number actually tell you?

Fourth session covering qualitative analysis in laboratory medicine

Although results expressed on a ratio scale represent most results in laboratory medicine, qualitative results expressed on nominal and ordinal scales are also common and at least as necessary for healthcare practice. Results in pathology, transfusion medicine, immunology, and microbiology are commonly qualitative. Furthermore, examination procedures producing qualitative results are increasingly being made readily and affordably available to the public. Home pregnancy tests have been available since the 1970s, and the recent COVID pandemic has acquainted wide swathes of the public with the use of lateral flow tests for the virus. Therefore, it is highly appropriate to pay attention to the investigation and expression of the performance and uncertainty of qualitative results in the numerous fields where they are practiced, including in medicine.

Paulo Pereira from Portuguese Institute of Blood and Transplantation, Portugal gave a broad overview of the assessment of performance and uncertainty in qualitative tests in the medical laboratory, including how to handle decision/cut-off limits and calculate diagnostic sensitivity and specificity, predictive values, and uncertainty of proportions.

Elvar Theodorsson from Linköping University, Sweden discussed ways of obtaining and maintaining metrological traceability in qualitative analysis in the light of the ISO 17511:2020 and the IFCC-IUPAC Recommendations 2017 (Nordin, G., et al (2018). “Vocabulary on nominal property, examination, and related concepts for clinical laboratory sciences.” Pure Appl. Chem. 90(5): 913-935).

Wayne Dimech from National Serology Reference

Laboratory, Australia used data from an international external quality control program called QConnect, to estimate the uncertainty of qualitative measurement in infectious disease testing. This method uses the imprecision and the bias of quality control data submitted to the program.

While there is a rapid development of quantitative measurement methods that replace qualitative methods in laboratory medicine, there is also a strong development of numerous qualitative methods that are highly useful for self-diagnosis and monitoring by the public. It is, therefore, crucial to continue the development of harmonized concepts, terminology, and procedures for improving the quality, diagnostic accuracy, and the expression of the performance of qualitative results in the field of medicine. Hopefully, such developments can progress in a coordinated and harmonized manner in all fields of qualitative measurements.

The public has learned how to deal with the pre-examination, examination, and post-examination matters relating to qualitative pregnancy tests. A similar understanding is needed to interpret qualitative results in all fields of chemical analysis, environmental analysis, forensic analysis, and of course in laboratory medicine.

Special acknowledgements to: Gunnar Nordin, Gary Edmond, Michael Coble, and Agnes D. Winokur

References:

1. EURACHEM/CITAC Guide: Assessment of performance and uncertainty in qualitative chemical analysis, 2021. https://www.eurachem.org/index.php/publications/ guides/performance-and-uncertainty-in-qualitativeanalysis

2. www.eurachem.org/index.php/events/workshops/394wks-aqa2022

3. www.citac.cc/conferences-and-workshops/

4. Chemical metrology events (hsa.gov.sg)

5. Bieber, F.R., Buckleton, J.S., Budowle, B., Butler, J. M., Coble, M. D. Evaluation of forensic DNA mixture evidence: protocol for evaluation, interpretation, and statistical calculations using the combined probability of inclusion. BMC Genet 17, 125 (2016). https://doi. org/10.1186/s12863-016-0429-7

<https://iupac.org/event/performance-and-uncertainty-inqualitative-chemical-analysis/>

50 Chemistry International January–March 2023

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Polymer Synthesis

Educational workshop in Polymer Sciences 2022, in conjunction with MACRO2022

This interactive educational workshop on polymers for synthesis was organized in the format of an in-person meeting in conjunction with MACRO2022 in Winnipeg, Canada on 17 July 2022.. It was the first in a projected series of four workshops, covering respectively: synthesis, characterization, processing, and applications of polymers. All three lectures touched on the understanding of the basic science, terms and concepts that are critical to polymer synthesis related to chaingrowth polymerization with a particular emphasis on polymerization-induced self-assembly (PISA). Thought-provoking insights into the experimental design, modeling/simulation, and synthesis using artificial intelligence; coupled with the results and discussion of research were presented. Since MACRO2022 was the first in-person conference after the COVID-19 pandemic, three lectures were provided in the presence of approximately 50 on-site participants. Three instructors and many participants actively interacted

with each other during the workshop Q&A and the meet-the-instructor sessions, while the pre-uploaded lecture notes are available at the conference website as well as the IUPAC project webpage. (see project 2021-021-1-400)

(1) Prof. Dr. Michael Cunningham, Queen’s University, Canada

Polymerization-induced self-assembly (PISA): experimental approaches to preparing polymer nano-objects using PISA

(2) Prof. Dr. Simon Harrison, The French National Centre for Scientific Research (CNRS), France

Distributions, dispersity, and self-assembly

(3) Prof. Dr. Su-Mi Hur, Chonnam National University, Republic of Korea

Advances in polymerization and self-assembly assisted via machine learning and data science

Prepared by Melissa Chan Chin Han and MyungHan Yoon

Lecture notes and video are available at <https://iupac.org/ project/2021-021-1-400/>

51 Chemistry International January–March 2023

MACRO2022 Educational Workshop and the meet-the-instructor session

Upcoming IUPAC-endorsed events

Mark Your Calendar

2023

17-18 Jan 2023 • Metrology, Quality and Conformity Assessment • Tel Aviv, Israel

IUPAC/CITAC Workshop in conjunction with Isranalytica 2023 Conference and Exhibition Program Chair: Dr. Ilya Kuselman, ilya.kuselman@bezeqint.net

22-27 Jan 2023 • POLY-CHAR 2023 • Auckland, New Zealand

World Forum on Advanced Materials and “Short Course on Polymer Characterization Organizing Chair: Dr Jianyong Jin, j.jin@auckland.ac.nz • https://www.poly-char2023.org

14 Feb 2023 • Breaking Barriers in Science • Virtual

IUPAC Global Women Breakfast https://iupac.org/gwb/

14-17 Mar 2023—Crop Protection Chemistry - New Delhi, India

15th IUPAC International Congress of Crop Protection Chemistry - Futuristic Approaches towards Seed to Market Strategies

Chair: Najam Akhtar Shakil, ICAR-Indian Agricultural Research Institute, New Delhi, iupac2023@gmail.comhttp://www.iupac2023.in/

22-24 Mar 2023 - Phosphorus, Boron and Silicon – Berlin, Germany

International Conference on Phosphorus, Boron and Silicon (PBSi 2023) themed “Chemists have Solutions” Chair: Christian Müller, Freie Universität Berlin, Biochemie, c.mueller@fu-berlin.de https://premc.org/conferences/pbsi-phosphorus-boron-silicon/

23-26 Apr 2023 • Polymer Analysis and Characterization • Stellenbosch, South Africa

34th International Symposium on Polymer Analysis and Characterization (ISPAC) Chair: Albena Lederer, Stellenbosch University, lederer@ipfdd.de • https://ispac-conferences.org/

2-7 Jul 2023 - Green Chemistry - Venice, Italy

XV Postgraduate Summer School on Green Chemistry Chair: Pietro Tundo, Ca’ Foscari University of Venice, green.chemistry@unive.it https://www.greenchemistry.school/

9-14 Jul 2023 - Solution Chemistry – Belgrade, Serbia

38th International Conference on Solution Chemistry Co-Chairs: Marija Bešter-Rogač, University of Ljubljana, Slovenia and Slobodan Gadžurić University of Novi Sad, Serbia; icsc2023@dh.uns.ac.rs • https://icsc2023.pmf.uns.ac.rs/

30 Jul - 4 Aug 2023 - Chemical Thermodynamics - Osaka, Japan

The 26th International Conference on Chemical Thermodynamics (ICCT-2023) Chair: Kazuya Saito, University of Tsukuba, Japan, kazuya@chem.tsukuba.ac.jp https://www.chem.sci.osaka-u.ac.jp/lab/micro/ICCT2023

18-25 Aug 2023 - IUPAC World Chemistry Congress - The Hague, The Netherlands

IUPAC|CHAINS2023, themed ‘Connecting Chemical Worlds’ Chair: Floris Rutjes, Radboud University, Nijmegen; contact: info@IUPAC2023.org https://iupac2023.org/

15-19 Oct 2023 - Natural Products and Biodiversity - Naples, Italy

31st International Symposium on the Chemistry of Natural Products and 11th International Congress on Biodiversity (ISCNP31 & ICOB11)

Chair: Raffaele Riccio, Università degli Studi di Salerno, riccio@unisa.it; contact: info@iscnp31-icob11.org https://www.iscnp31-icob11.org/

52 Chemistry International

January–March 2023

2024

30 Jun - 3 Jul 2024 – Biotechnology - Maastricht, The Netherlands

19th International Biotechnology Symposium - “Biotechnology for the Grand Challenges of our Society”, joint with the 19th European Congress on Biotechnology (ECB2024) and the Annual Dutch Biotechnology Meeting (NBC-24)

Co-chair: Aldrik Velders, Wageningen University; contact: ecb@tfigroup.com • https://www.ecb2024.com/

1-4 Jul 2024 - MACRO2024 - Coventry, UK

50th World Polymer Congress –- Sustainability: improving lives whilst preserving our planet Chair: Dave Haddleton, University of Warwick, Coventry, UK, d.m.haddleton@warwick.ac.uk https://www.macro2024.org/

Visas

It is a condition of endorsements that organizers of meetings under the auspices of IUPAC, in considering the locations of such meetings, should take all possible steps to ensure the freedom of all bona fide chemists from throughout the world to attend irrespective of race, religion, or political philosophy. IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat should be notified without delay by the applicant.

How to Apply for IUPAC Endorsement

Conference organizers are invited to complete an Application for IUPAC Endorsement (AIE) preferably 2 years and at least 12 months before the conference. Further information on granting endorsement is included in the AIE and is available upon request from the IUPAC Secretariat or online.

www.iupac.org

53 Chemistry International January–March 2023

Ben Feringa, Honorary Chair

SAVE THE DATE

– 25 August 2023, General Assembly 20 – 25 August

World Chemistry Congress

Forum The

The Netherlands Stay informed Please visit the website and leave your contact details for updates on IUPAC | CHAINS 2023 www.iupac2023.org

2023,

World

Hague,

“I look forward to welcoming you to the Netherlands in 2023!”

CHEMICAL WORLDS INTERNATIONAL UNION OF I U P A C PURE AND APPLIED CHEMISTRY

CONNECTING

Chemistry International | Jan 2023 | Plastic post-Nairobi

CHEMISTRY International

Chemistry International

Contents

Secretary General’s Column

Features

Making an imPACt

Conference Call

Secretary General's Column

Beginnings, Reviews, and Rejuvenation

The Context

Elections

New Roles in the New Structure

More Reviews and Thank Yous

Plastic post-Nairobi needs IUPAC involvement

Reduced use of plastic

Less littering

Fewer types of plastic

Plastic post-Nairobi needs IUPAC involvement

Development of biodegradable plastics

Postlude

References

7 1 2 3 4 5 6

NFDI4Chem—A Research Data Network for International Chemistry

NFDI and NFDI4Chem

NFDI4Chem working principles

Smart Lab

Repositories

NFDI4Chem—A Research Data Network for International Chemistry

NFDI4Chem—A Research Data Network for International Chemistry

Ontologies, Linked Data, and Knowledge Graphs

NFDI4Chem—A Research Data Network for International Chemistry

Ontologies4Chem: the landscape of ontologies in chemistry

NFDI4Chem—A Research Data Network for International Chemistry

Conclusion

References

WorldFAIR Chemistry: Making IUPAC Assets FAIR

IUPAC WorldFAIR Chemistry

Sub-Project 2.

Training Cookbook: Digital Recipes for Managing Chemical Data

WorldFAIR Chemistry: Making IUPAC Assets FAIR

Timeline Venue

WorldFAIR Chemistry: Making IUPAC Assets FAIR

Get Engaged and Volunteer with Us

References

Conformity Assessment of a Substance or Material

What

to

know

about risks of false decisions due to measurement

uncertainties1

Where can one find detailed guidelines on evaluation of the

IUPAC Wire

IUPAC Awards in Analytical Chemistry— Call for nominations

2023

IUPAC-Solvay International Award For Young Chemists—Call For Applicants

IUPAC-Zhejiang NHU International Award For Advancements In Green Chemistry—Call For Nominations

About Zhejiang NHU

IUPAC Wire

IUPAC Elections for the 2024–2025 Term

IUPAC Wire

IUPAC scientific journal Pure and Applied Chemistry names Ganesan interim editor

Best Practices in Chemistry Education and Around e-Waste

Erratum

Project Place

Effective teaching tools and methods to learn about e-waste

A resources page on e-waste

A Collection of Experimental Standard Procedures in Synthetic Photochemistry*

Project Place

Feature Articles Wanted

Making an imPACt

A brief guide to polymerization terminology (IUPAC Technical Report)

Terminology for chain polymerization (IUPAC Recommendations 2021)

Making an imPACt

DE GRUYTER

De Gruyter academic publishing

International Union of Pure and Applied Chemistry – IUPAC Polymer Division and the Subcommittee on Polymer Terminology

A Brief Guide to Polymerization Terminology

(IUPAC Technical Report)

Conference Call