A Common Language for Chemistry and More

Founded in July 1919 to create a common language for chemistry to enable organization of chemical information at a time when chemists routinely named compounds according to their own personal preferences, the International Union of Pure and Applied Chemistry (IUPAC) has evolved with the times. The language that IUPAC initially created was based upon the mode of communication one hundred years ago – verbal and/or written – and for the past century that language and its related standards have successfully facilitated the rapid advancement of science. Even though there have been vast changes in chemistry and information technology over the past century, the communication challenges that chemists face remain surprisingly similar to those of a century ago. Throughout the years IUPAC standards have continued to play an essential role in ensuring that innovative approaches to information management are consistent and backwards-compatible to facilitate continued access to the rich historic record of the discipline.

Fast forward to the twenty-first century and we see that chemists are now involved in global collaborative research, sharing digital information over international networks, and using computers as an integral part of research and communication. The written and spoken word are no longer sufficient in an era of digital information and interoperable data exchange world-wide. IUPAC has taking a leading role in the development of a new language for chemistry – one that is understandable by both humans AND their computers! From the advancement of the JCAMP-DX standard in NMR spectroscopy to the development of the InChI code for chemical structure representation in partnership with the InChI Trust, IUPAC is aggressively working to ensure that chemical information can be seamlessly distributed and unequivocally understood around the globe. And several new initiatives have emerged in recent years as IUPAC has reached out to like-minded organizations such as CODATA, the Research Data Alliance, the Royal Society of Chemistry, the Beilstein Institute, and, of course, the Division of Chemical Information of the American Chemical Society.

In celebration of IUPAC’s 100th Anniversary in 2019, a symposium will be held at the spring National meeting of the American Chemical Society on April 1, 2019. It will provide a glimpse of the past, but even more importantly, it will take a look at the promising future of the world-wide practice, sharing, and communication of digital chemical information. The following highlights IUPAC’s glorious past, its innovative present, and its vision for the next one hundred years.

It is hard to imagine IUPAC without the Periodic Table and, in turn, without atomic weights. As IUPAC celebrates its centennial, its oldest body, the Commission on Isotopic Abundances and Atomic Weights (CIAAW) turns 120. Formally established in 1899, CIAAW remains one of the oldest continuously-serving scientific bodies. It was created in order to introduce uniformity in the atomic-weight values used worldwide and became part of IUPAC when that organization was founded in 1919. It formally lies within the IUPAC’s Inorganic Chemistry Division (Division II).

Atomic weights lay the foundations for many scientific measurements many of which go largely unnoticed. The work of the CIAAW relies on the volunteers who are willing to engage in evaluation of isotope ratio measurements for the benefit of broader goals. Since 1902, this international committee has been shaped by the efforts of 120+ expert volunteers. To complicate matters, many view the Periodic Table and changes therein as a part of larger cultural fabric of science so any changes are likely to be debated for a long time. This session of the symposium will be presented by Juris Meija, the current CIAAW Chair, and a research officer at the National Research Council Canada. He will outline the impact and the role of IUPAC in setting the international standards for atomic weights along with the challenges facing the CIAAW over the last century. More detailed information on the IUPAC-CIAAW history can be found in another IUPAC100 Story A Weighted Service to Chemistry.

Because of IUPAC’s central role on the global stage of scientific development, its archives provide a snapshot of scientific evolution for more than one hundred years. Indeed they are an absolute treasure trove for historians of science (for fun see the 1930 letter from Marie Curie to the then-President of IUPAC).

In the mid-1990s, the archives of IUPAC’s Commission on Atomic Weights and Isotopic Abundances were given to the Science History Institute (at that time the Chemical Heritage Foundation), thanks to the efforts of Steffen Peiser. In 1997, the impending move of IUPAC’s headquarters from Oxford, England to Research Triangle Park, NC in the United States provided an opportunity for the Institute to become the permanent home of the remaining IUPAC records that were no longer needed by the current administration. At present, the total IUPAC archive consists of three hundred and eighty-eight (388!) boxes or two hundred and fourteen linear feet (sixty-five linear meters) and one hundred and fifty photographs. It is an important source for historians on the development and organization of science.

The IUPAC archive is one of the most heavily-used collections in the Institute’s Othmer Library. This is primarily because of how important IUPAC is in the overall organization and disciplinary identity of chemistry in the twentieth century as well as the central role it plays in the management of chemical nomenclature and in the standardization of atomic weights, physical constants, and formats of publications.

The presentation by Ronald Brashear, the Arnold Thackray Director of the Othmer Library, will discuss the circumstances surrounding the acquisition of the archive, its contents, and how scholars can best gain access to the material.

Throughout its history IUPAC has been the global organization that provides objective scientific expertise and develops the essential tools for the application and communication of chemical knowledge for the benefit of humankind and the world. In addition to the invaluable work that IUPAC does to support and enable advances in “pure” chemistry research, IUPAC also reaches out through its interdisciplinary Divisions and Standing Committees, especially the Committee on Chemical Research Applied to World Needs (CHEMRAWN), to the global chemistry enterprise to enhance chemistry’s role in the world and to help ground public policy in sound science. IUPAC partners with international organizations including UNESCO, the UN Strategic Approach to International Chemicals Management (SAICM), the Organization for the Prohibition of Chemical Weapons (OPCW), and the U. S. National Academies on a range of projects and programs. These efforts include collaborations on guidelines for codes of conduct for chemists, safety and security training for chemists in developing countries, sustainability, environmental monitoring and protection, and resources for education and outreach on dual use chemicals and for nomenclature standards for medicinal chemistry, among many others.  In this presentation, Mark Cesa, a Past-President of IUPAC, will discuss how as IUPAC moves into its second century, the Union aims both to react to rapid advances in science and to lead the continuing development of global chemistry.

My volunteer work began with the American Chemical Society (ACS) – to be expected since I was born, raised, and educated in the United States. Early in my career, one of my mentors was Val Metanomski who worked at Chemical Abstracts Service. Val was passionately involved in chemical nomenclature and served as member of the IUPAC Interdivisional Committee on Nomenclature and Symbols (IDCNS) which in 2002 was superseded with Interdivisional Committee on Terminology, Nomenclature and Symbols (ICTNS). I never heard of IUPAC until I began working with Val as a volunteer for the ACS Division of Chemical Information, but I was impressed with his very high opinion of the value of IUPAC’s work and I very much valued Val’s judgement.

It wasn’t until years later that I began to volunteer for IUPAC, mainly because of Val’s experience, and I can now personally attest to the fact that IUPAC has a major positive impact on its volunteers. Over the past decade I have worked with colleagues from around the globe who share my passion for giving back to science, many of whom I can count now as friends. I have learned so very much, and I am not alone.

Michelle Rogers, the current Chair of the ACS Committee on Nomenclature, Terminology, and Symbols (NTS), a Titular Member of IUPAC Division VIII,  and Regulatory Affairs Manager at Chemtool Incorporated, will give a presentation at the symposium on her career evolution and the impact of IUPAC in her career. She will share her journey from a bench chemist at a specialty chemical company to her current role as Chair of NTS and her ongoing involvement with IUPAC, which she believes has been pivotal to her journey.

When she started in industry, Michelle thought her days of IUPAC nomenclature were behind her. Little did she know that IUPAC and a chance meeting with their nomenclature committee would be part of the catalyst to change the course of her career. In 2009, Michelle was selected to attend the IUPAC General Assembly in Glasgow, Scotland as a Young Observer. It was at this conference that she had the opportunity to learn the diverse areas that IUPAC was involved in and attended her first meeting Division VIII – Chemical Nomenclature and Structure Representation. After that conference, she got a taste for international collaboration and volunteered to serve on an ACS committee, ultimately becoming a member of the U.S. National Committee to IUPAC. Her role within her company changed and she joined the regulatory team, where part of her role was naming chemicals to support EU REACH registrations. It was through this that Michelle identified the need for more robust nomenclature guidance for complex industrial chemicals. To help address this area, she decided to get involved with Division VIII of IUPAC and the ACS-NTS committee.

Through these experiences, Michelle says that she has developed a deep understanding of the ongoing need to develop a common language for chemistry both for people and computers and that is a major focus of IUPAC both today and tomorrow.

While IUPAC provides many opportunities for scientists around the world to come together and collaborate on solving problems and advancing science, it has put a special emphasis on recognizing the accomplishments of women in science and engineering. This is extremely important since fewer women than men are recognized globally for their contributions in these disciplines. A paper by Fabienne Meyers, IUPAC Associate Director, Caroline Ribes at Dow in the Netherlands, and Angela Wilson from the department of chemistry at Michigan State University will be presented at the symposium to highlight IUPAC’s efforts in this area.

In 2011, initiated as part of the International Year of Chemistry celebration, IUPAC established the international IUPAC Distinguished Women in Chemistry or Chemical Engineering awards program in order to acknowledge, honor, and celebrate the accomplishments of women in chemistry and chemical engineering. Seventy-one outstanding scientists from six continents have received this award based on excellence in basic or applied research, distinguished accomplishments in teaching or education, or demonstrated leadership or managerial excellence in the chemical sciences.

At each IUPAC World Congress, a symposium is also held to discuss challenges, solutions, and opportunities for women in science. Highlights of previous award symposia and related activities are also presented at that symposium. The 2019 awards were announced on March 8, 2019 and will be presented in Paris in July during the IUPAC World Chemistry Congress and General Assembly. To celebrate the fifth edition of the award, a special issue of Pure and Applied Chemistry (PAC) was published in February 2019 and contains featured papers by more than twenty recipients of the award. Additional papers will be published in the 2019 April issue of PAC. More detailed information on the award can be found in another IUPAC100 Story Distinguished Women in Chemistry.

One of IUPAC’s goals over the past one hundred years has been to provide resources to support high-quality education and research practices in the chemical sciences around the globe, but particularly in developing countries. This is done through the IUPAC Committee on Chemistry Education (CCE) that aims to develop global collaborative working relationships relevant to the learning and teaching of chemistry.

Marcy Towns, a chemistry professor at Purdue University, will speak at the symposium about CCE’s many activities, how it emphasizes the importance of high quality student-centered learning practices, as well as identifying and discussing the learning outcomes in chemistry education. The activities that support CCE’s aims are numerous and quite broad. It supports and is engaged in numerous activities that develop high-quality materials for learning chemistry and engages with IUPAC Divisions and Standing Committees in developing technical reports that inform the global community about important matters such as the proposed redefinition of the quantity “amount of substance” and its unit, the mole.

The CCE supports initiatives that increase the engagement of under-represented groups in chemistry. Additionally it supports initiatives that raise awareness, social responsibility, and the understanding of the nature of science as well as environmental and ethical issues that are related to chemistry. Marcy will highlight some of the initiatives that the CCE has carried out and has been engaged in where the sharing of ideas and information has impacted chemistry education.

As noted earlier IUPAC was founded to create a common language for chemistry at a time when chemists routinely named compounds according to their own personal preferences. The language that IUPAC initially created was based upon the mode of communication one hundred years ago – verbal and/or written – and for the past century that language and its related standards have successfully facilitated the rapid advancement of science.

But the introduction of computers, advances in information technology, and the adoption of these innovative resources in the laboratory required that a new language be developed – one that is understandable to both humans and their “machines.” Stephen Heller, one of the originators of the InChI code, a new language that describes chemical structures, will give a presentation describing the origins of the InChI project that was conducted jointly by both IUPAC and National Institute of Standards and Technology (NIST).  Heller will discuss how the need for a computer-based, open source, freely-available mechanism for describing defined chemical structures had been examined and discussed for more than a decade prior to the start of this project.

It never took hold until the right time, the right place, the right outside resources, and the right people all converged to create the perfect “good storm.”  He will demonstrate how the success of InChI can be seen in its un-coerced adoption and support by the chemical community and will discuss the current state and future planned enhancements for InChI and the InChIKey.  For more information, read “What on Earth is an InChI,” an IUPAC100 Story that details the history of the InChI code.

InChI, officially launched in 2009, was not IUPAC’s first venture into the digital world. In 1995, IUPAC took over responsibility for the JCAMP-Data Xchange range of scientific standards from the Joint Committee on Atomic and Molecular Physical Data (JCAMP). At that time, an IUPAC Working Party had responsibility for the support and development of the JCAMP-DX scientific data standards. But by 2003, due to the increasing interest in the use of XML (Extensible Markup Language) for data exchange, the Working Party had evolved into the Subcommittee for Electronic Data Standards within the IUPAC Committee on Print and Electronic Publications (CPEP) with oversight duties within IUPAC for all activities in either the JCAMP-DX sphere or the XML in Chemistry area. The Subcommittee also had responsibility for ThermoML, an XML-based IUPAC standard for the storage and exchange of experimental thermochemical and thermophysical property data that came out of an IUPAC project that CPEP itself initiated in September of 2003.  This work was updated by another CPEP project that ran from 2008 to 2011. But after that CPEP’s standards activity was minimal – the Committee’s focus was chiefly on IUPAC publications, databases, and the web site.

That all changed in 2013 when, at the CPEP meeting in Istanbul, Turkey, Jeremy Frey, Professor of Physical Chemistry and Head of Computational Systems Chemistry at the University of Southampton, UK, put forth a proposal for what he termed as “Digital IUPAC.” He recommended that IUPAC create a consistent global framework for Human AND Machine-readable (and “understandable”) chemical information, not alone, but rather in collaboration with other science communities, industry, and governments. It would allow IUPAC re-engage with its roots in industry given the importance of open “intelligent access” for innovation. He noted that IUPAC is well-equipped to do so because standards had been its core competency for almost a century.

Frey’s battle cry was heard and in 2015 the IUPAC Council voted to change CPEP’s name and focus. It became the Committee on Publications and Cheminformatics Data Standards (CPCDS) and its Terms of Reference (mission) was modified to “advise the President, Executive Committee, other Standing Committees, Divisions, and Commissions on all aspects of the design and implementation of publications and data-sharing, including computerized databases of all sorts, and to promote the compatibility if the electronic transmission, storage, and management of digital content through the development of standards for the creation of a consistent and interoperable global framework for human and machine-readable chemical information.” Shortly thereafter, CPCDS established a Subcommittee on Cheminformatics Data Standards (SCDS) to explore the needs of the chemistry community in this area. With the breadth of activity internationally around data, SCDS primarily takes a coordinating role, striving to “prioritize and  efficiently meet those needs through the collaborative efforts,” and for almost three years has aggressively worked to make IUPAC’s digital future a reality. A glimpse of their work can be found by reading the July-September 2017  (Vol. 39, Issue 3) special issue of Chemistry International entitled “Research Data, Big Data, and Chemistry.”

Its co-Chairs, Leah McEwen (Cornell University) and Dave Martinsen (American Chemical Society, retired), have prepared a presentation for the forthcoming symposium that highlights SCDS’ many outreach activities. The Subcommittee has been involved in organizing a number of community workshops in collaboration with other chemistry and data organizations worldwide, including the Research Data Alliance and the Committee on Data of the International Science Council (CODATA), among others. In addition to enabling cross-connection in the community, SCDS looks for challenges and opportunities where specific work on digital chemical standards can enhance the exchange of chemical data and information. Recent workshops have focused on chemical representation, spectroscopic data formats, and metadata for Findable, Accessible, Interoperable, and Re-usable (FAIR) data for humans and machines, and all workshops have had positive results. Indeed, IUPAC just submitted their signed support of the GO FAIR Manifesto for FAIR data in chemistry! Their presentation will summarize the scope of these efforts to date and outline future directions and the needs for developing data standards for chemistry in the digital era.

Over the past 100 years IUPAC has become well known for the development of nomenclature standards for chemicals and terminology for communication of chemically-related concepts. Initially published in IUPAC’s journal, Pure and Applied Chemistry (PAC), terminology recommendations have been incorporated into the IUPAC Color Books published by IUPAC Divisions. The eight Color Books are: 1) Green Book (quantities, units and symbols in physical chemistry); 2) Red Book (inorganic nomenclature); 3) Blue Book (organic nomenclature); 4) Purple Book (compendium of polymer nomenclature and terminology); 5) Orange Book (analytical nomenclature): 6) Silver Book (compendium of terminology and nomenclature of properties of clinical laboratory sciences); 7) White Book (biochemical nomenclature); and finally 8) the Gold Book – a compendium of chemical terminology across all sub-disciplines that are taken from the other Color Books.

While the work to date has been focused on the standardization of concept (term) definitions for human use, the aggregated set of all PAC recommendations on terminology constitutes a corpus of high-quality definitions for entries into an ontology for use in computer representation of chemical concepts. This is sorely needed at a time when there is a significant move toward machine learning approaches to understanding science both within and outside chemistry. With such an ontology chemical data scientists can envision and apply this ‘common language’ into their cheminformatics work, promoting interoperability in chemical data.

Stuart Chalk, a chemistry professor at the University of North Florida, is looking to develop such an ontology. His presentation will review the history of the PAC recommendations, the Color Books, and highlight how the existing guidelines for the development of terms supports the renovation of the terms for computer use. It will also highlight the IUPAC project to update the Gold Book website (including machine processability) as well as planned future ontological representation of the terms contained therein. The project will be completed this year and it is believed that all of his work being done on the Gold Book will be transferrable to the full spectrum of IUPAC’s Color Books. If so, this development will be highlighted as perhaps one of the most important in the next 100 years of the new “Digital IUPAC.”

Like any organization that has been around for one hundred years, IUPAC continues to evolve and reflect the changing face of chemistry. It must in order to remain relevant to each new generation of scientists. One area of recent growth has been in the subject of materials chemistry, which now touches many aspects of chemical science. Examples include nanoscience where chemistry is a critical discipline involving many different aspects of chemistry ranging from inorganic chemistry to polymer chemistry to medicine. Indeed, there have been several IUPAC projects in recent years that have examined the intersection of nanoscience and chemistry – a summary of one of the earlier exploratory projects can be found in Chemistry International, Vol. 34, No. 5, p. 16, 2012.

To reflect these changes and the broad interest in materials chemistry, the Interdivisional Sub-committee on Materials Chemistry was created in 2009 to explore common interests between the IUPAC Divisions of Inorganic Chemistry, Physical and Biophysical Chemistry, and Polymer Chemistry. More recently the Division of Chemistry and Human Health and the Division of Chemistry and the Environment have become involved. Professor Christopher Ober of Cornell University will discuss how IUPAC recognizes and deals with the changing aspects of the chemicals science in order to stay relevant while delivering on its original mission.

IUPAC is not the only scientific Union celebrating its centenary in 2019. The International Astronomical Union (IAU) is also turning 100 as is the American Geophysical Union (AGU), and all are looking towards the digital future of scientific communication. Scientific unions have played key roles in facilitating scientific communication in their respective disciplines through development of standard definitions, procedures, publication practices, and other processes of exchange across sectors.

With the emergence of the concept of Big Data almost two decades ago and rapid advances in computer technologies a new field, Data Science, presents many opportunities for innovative analysis across massive and diverse types of data from multiple disciplines and contexts. The scale of these efforts is surfacing many previously hidden challenges in data exchange and has prompted the formulation of the FAIR principles of Findability, Accessibility, Interoperability, and Re-usability of data by humans and machines. These principles reflect the underlying core values of scientific data integrity in the long-standing work and expertise of the unions.

Scientific unions have the opportunity to enable the incorporation of FAIR principles into the workflows of stakeholder communities of practice, to facilitate accurate data exchange and to enrich flow of data into interdisciplinary data projects emerging around the world. Leah McEwen, Co-chair of the Subcommittee on Cheminformatics Data Standards and Shelley Stall, Director of Data Programs at AGU discuss the FAIR data efforts and initiatives getting underway in both IUPAC and AGU, and explore opportunities for synergy and collaboration.

As noted earlier, IUPAC has just submitted a formal letter in support of the GO FAIR Manifesto for FAIR data in chemistry in January 2019.

Throughout its first one hundred years, IUPAC has, as part of its Mission, effectively contributed to the worldwide understanding and application of the chemical sciences to the ultimate betterment of mankind. Chemistry often takes a bad rap and IUPAC has always attempted to demonstrate to Society-at-Large how chemists and chemistry can actually improve the quality of life for individuals and the world as a whole.

In 2018, Prof. Javier Garcia Martinez, Director of the Molecular Nanotechnology Lab at the University of Alicante, Spain, and a member of the Editorial Board of IUPAC’s news magazine, Chemistry International (CI), suggested that IUPAC start a new initiative, “the Top Ten Emerging Technologies in Chemistry” that would be announced each year in CI.  IUPAC itself would not serve as the judge, rather IUPAC would gather an international team of experts who would review submissions and select the final ten. The objective of this new initiative is to even more broadly promote the essential value of the chemical sciences. The CI Editorial Board agreed to give it a try, especially in the year when IUPAC is celebrating its anniversary.

That same year, the CI Editorial Board solicited nominations for outstanding emerging technologies to chemists all around the globe.  Note that for this initiative an emerging technology is defined one that hovers between a new scientific discovery and a fully-commercialized technology. The Board then compiled a panel of prestigious researchers who served as judges and who reviewed all the nominations. Ultimately, based upon their collective knowledge and experience, the panel selected their own top ten. The results will be published in the April 2019 issue of Chemistry International, and will be presented for the first time at the 2019 ACS Spring National Meeting in Orlando, FL.

This will be an annual event and an announcement soliciting nominations for the 2020 Top Ten will appear on the IUPAC website later this year.

Richard Hartshorn, IUPAC’s Secretary General and Professor of Chemistry at the University of Canterbury, New Zealand, will close the symposium with a look at the future. He believes that the challenge for IUPAC, now, is to look forward to the next century, to identify critical needs for the discipline of chemistry, and to build international consensus around the standards and activities that are required to meet those needs. With data, cheminformatics, and FAIR principles now all on center stage, and Richard newly-elected to the CODATA Executive Committee, IUPAC is well-positioned to meet the challenge.

As Secretary General of IUPAC, Richard has significant input into the future direction of IUPAC and its work. In his presentation he will discuss his perspective on what the future holds for the organization, and highlight the importance of promoting cheminformatics as a critical field for growth, of facilitating cross-disciplinary and inter-organizational activities, and developing ways to involve more young chemists in IUPAC work.

He promises that there will be some history, some explanations, some crystal ball-gazing, and a few long names (merely because he has to play up to expectations of someone still involved in nomenclature development – at least a little bit)!

IUPAC has come a very long way over the past century and while its role has expanded beyond nomenclature, nomenclature remains essential and at IUPAC’s core. If you doubt the importance of nomenclature and terminology, read the IUPAC100 Story, “Why Does the World Need a Common language for Scientists.” Today and for the foreseeable future, building a common language for humans and their computers will be a major focus moving forward.

But over the years IUPAC has evolved to do so much more. It supports and engages young scientists through its Young Observers program. Through its World Chemistry Leadership Meeting held during General Assemblies it provides a forum for scientists from around the world to gather and discuss current scientific challenges – and opportunities to overcome them. It supports and recognizes women scientists and through its awards program it provides recognition for researchers at all stages of their careers. It sponsors international conferences and publishes journals and books. It provides resources for chemical education and holds chemical safety training programs, especially for developing countries. It recently established a new Interdivisional Subcommittee on Green Chemistry for Sustainable Development (ISGCSD) which will provide support to the United Nations Sustainable Development Goals.  It offers neutral, objective scientific expertise for the resolution of critical global issues that involve every aspect of chemistry, all of which have societal impact. And through its project system it provides opportunities for researchers around the world to collaborate and resolve those issues.

Indeed, IUPAC is a global community of scientists, albeit with diverse backgrounds and diverse cultures, but with a common goal of advancing science and improving the world in which we all live.

We are IUPAC – International and Unique, advancing Pure and Applied Chemistry worldwide!

* Cover: “IUPAC is like an iceberg, in that most of its impact is below the surface.”—Leah McEwen, chemistry librarian, Cornell University, interviewed by Jyllian Kemsley (CEN March 6, 2017; https://cen.acs.org/articles/95/i10/United-Nations-chemistry.html) | Photo by Annie Spratt on Unsplash