Band 39, Heft 3

The IUPAC centenary in 2019 is fast approaching, and this will naturally lead people to look back at the significant achievements of the organisation and its dedicated volunteers over the past one hundred years. Equally important, however, will be the need to look forward to the roles for IUPAC in its second century. This special issue of Chemistry International (CI) could well feature in that assessment, as technology in the digital age, and particularly the data that technology produces, will clearly be an essential tool for the future of chemistry as a discipline.

As the scale of global commerce and opportunities for multidisciplinary collaboration increase, there is greater pressure on basic research to supply a quick return on investment (ROI). The emergence and development of digital information technologies in the new millennium have inspired a new look at how research outputs are managed and disseminated. The driving question in the minds of many research funders is this—will lowering the barriers for access increase the value of research for the greater society? This is a particularly interesting question to consider for measurement data, the greater amount of which are scattered across millions of separate, fixed publications (not to mention those never published and lingering in file drawers and on hard drives). Can the advent of cloud technologies, exchange standards, and provenance tracking facilitate improved access, evaluation, and use of data for both research and commerce? Can new value and discovery be realized through the greater aggregation of measured scientific data as “Big Data”?

The new millennium, now almost 20 years old, has been characterised by a recognition within the research community of the importance of the free flow of research data; not simply in the ability to access the data, but also in the understanding that this valuable resource needs to be reused and built upon. We believe there have been at least two main drivers for this. First, those who pay for the research want to know it is leading to useful outcomes with impact–the transparency and accountability agenda. Second is an appreciation that the major global concerns (food, health, climate, economy) are extraordinarily complex (‘wicked’) problems, [1] whose solution requires interdisciplinary teams able to exchange data, information, and knowledge across domains. Moreover, ensuring data are understandable by other researchers, a hard-enough proposition in its own right, is no longer sufficient. The scale of modern data-intensive research is now only possible using computational techniques that require data to also be understandable by machines. There is a broad consensus across expert groups and scientific organisations that mutually-agreed data standards are essential to achieving these aims. [2, 3, 4]

Search and retrieval of chemical information has been dramatically changed by the application of “Big Data” techniques. This development continues to be driven by the massive growth of chemical scientific literature and of online data and databases. Not only is there an expansion of the traditional avenues of publication, but many new contributing resources, such as open access journals, MOOCs (Massive Open Online Courses), Wikis, and blogs have arisen. Powerful tools, like APIs (application programming interfaces) and Big Data interrogation are providing innovative ways to retrieve and analyze data and connect different databases. Materials, pharmaceutical, and environmental research, to name just a few, are especially challenged by the need to organize and access vast amounts of data. What skill-sets will need to be developed in order to get the greatest value out of the available data? Will it be coding and information technology skills, or awareness and better delivery of the data by the available systems? We believe that, in the short term, efforts are needed to expand awareness and training.

When contemplating the subject of sharing knowledge in academia, I am particularly drawn to the following statements in a monologue on the “The Social Function of Science”: The present method of publication…has the following deficiencies:

IUPAC is very interested in data, big or small. Its web site opens with the statement, “The International Union of Pure and Applied Chemistry (IUPAC) is the world authority on … many other critically-evaluated data.” While the ‘…’ covers compelling and widely popular topics, such as naming new elements, the mission of IUPAC to give its imprimatur for chemical data is of great importance to health, security, and trade in the world. In this article, after a review of present activities, we will contemplate how a comprehensive approach might be structured under IUPAC project rules and then look to the future in a world of ‘big data’ and ‘smart instruments’.

As IUPAC approaches its 100th anniversary, it is important to re-evaluate the mode(s) in which it operates to sustainably support the standards that are vital to the chemical enterprise–chemical naming, chemical identification, and essential terms for commerce and the community. In addition, the importance of IUPAC’s underpinning of the digital representation of chemistry in the current ‘big data’ environment cannot be underestimated. Sustainable global support for the digital use of IUPAC assets is vital to the chemical sciences.

In response to a sequence of dramatic accidents in research laboratories, [1, 2, 3] over the last five years the academic chemistry sector in the United States has focused on improving its safety culture and adopting more prudent laboratory practices. [4] Crucial to this effort is improved accessibility and management of chemical health and safety data and information tools that support laboratory process risk assessment. To this end, chemical safety, information, and education professionals are collaborating to facilitate and improve the risk assessment process for chemistry researchers and research students, as reported previously in Chemistry International . [5] The goal is to connect existing chemical safety and education communities and information technologies to improve F indability, A ccessibility, I nteroperability and R e-use of chemical safety data for both researchers and information systems. These are referred to as the FAIR principles for sharing research data. [6] There are a number of collaborative efforts applying this concept in order to facilitate the use of existing data, as well as to identify data gaps in the support of hazard analysis and risk assessment for academic research scenarios.

One of the questions that scholarly publishers have faced as a result of the increasing interest in research data is the relationship of journal articles to the research data behind those articles. From the 1970s forward, journals in the physical sciences published research data in the form of supplemental materials. Due to economic considerations and the sheer volume of data, this supplemental material was generally distributed in microform. In the late 1990s, some publishers began experimenting with digital distribution of research data. By the early 2000s, the volume of research data being submitted was causing problems for editors and reviewers. This tension was captured well in an editorial by Emilie Marcus in Cell in 2009. [1]

As an open, inexpensive, collaborative platform, the Web is ideal for facilitating communication among scholars and enabling nearly free access to knowledge. The Web’s potential allows researchers to utilize the digital, networked medium to publish more of their research data in comparison to paper-based journal articles and to publish them in context-sensitive formats, enabling wider access and visibility along with increased discoverability and the potential for further use, including through the deployment of e-science techniques. [1] However, this potential is often not fully achieved. Academic publishing has created a market, formed over hundreds of years, that fulfills a number of processes, such as peer review, impact assessment, and allocation of funding. Numerous stakeholders, ranging from publishers to academics to research funders, all have their own agendas and conflicting interests, which can inhibit the adoption of innovative approaches to leveraging the Web. Thus, in order to better enable the potential of e-science, an approach that merely leverages the Web to develop new tools and platforms for dissemination is insufficient; the socio-economic forces that influence stakeholders’ behaviour must also be considered. [2]

The Cambridge Structural Database (CSD) provides a platform for sharing data generated from X-ray and neutron diffraction experiments. [1] It contains experimental determinations of the 3D structures of over 850 000 small organic and metal-organic compounds. In recent years, the rate of growth of the CSD has shown an upward trend, with over 80 000 datasets deposited in 2016. Collectively, these datasets constitute a rich resource of information about 3D molecular structure. Knowledge derived from the CSD is used by academic and industrial scientists worldwide to help address scientific challenges across a range of domains.

Big data with advanced analytical software is now being used by many chemical companies to improve business performance.

In an era where research data is readily accessible during the peer review process, several obstacles persist in verifying the data required for publication. While Supporting Information (SI) for all American Chemical Society (ACS) journals is freely available, there is no standardized review process, and errors frequently linger, despite peer review. The SI for submitted manuscripts routinely contains missing or incorrect data, as well as inconsistencies between the submitted manuscript and the SI. While rare, issues of data manipulation, including digitally altered spectra, and plagiarism have been identified. [1] For the past five years at the ACS journal Organic Letters, the SI for all manuscripts has been reviewed by a data analyst to ensure compliance with author guidelines and to allow authors to address missing data and/or data inconsistencies prior to publication.

ThermoML is the XML-based IUPAC Standard for Thermodynamic Property Data, first developed as an IUPAC project in 2006, and extended in 2001. [1] At present, ThermoML is being used by a number of process design packages as a data input format, as well as more broadly on the Internet as a data dissemination format. The freely-accessible ThermoML archive maintained by the Thermodynamics Research Center (TRC) is the primary source of these data and has new address https://www.nist.gov/mml/acmd/trc/thermoml-archive. We fully expect this archive to continue to grow as new materials as published.

Scientific publishing is changing; Open Access allows for published information to be freely shared, and Open Data repositories [1] are improving our ability to share and (re-)use data. These and initiatives such as RDA, FORCE11, and FAIR, [2, 3, 4] are changing the way we perceive the notion of publishing science. In the laboratory, equipment is becoming interconnected and new technologies are producing vast amounts of data; transformative change is underway. New publication practices are required that address the needs of the data producers and the data users. Many community-based grassroots projects and initiatives have already successfully set up infrastructures for storing and sharing data.

For almost 100 years, IUPAC has been well known around the world for its efforts in standardizing nomenclature in chemistry. At the start of the present century, it became clear to all involved in chemical structure representation work that, with the extensive use of computers and electronic information in all aspects of chemistry and related sciences, an IUPAC standard was necessary. From this critical need, the IUPAC International Chemical Identifier—InChI—project was launched in cooperation with the US standards agency NIST. The result of this effort has been the development, maintenance, and expansion of capabilities of the open source nonproprietary International Chemical Identifier (InChI), first by NIST and now by the InChI Trust, a not-for-profit UK charity. Over 100 chemical information specialists and computational chemists volunteer to test the software before a public release; this optimal quality control by a world-wide user community has led to improvements to and releases of the software with very few problems. The reliance on input from many volunteers enables the project staff to be restricted to two part-time contractors, a project director and a programmer, thus minimizing the running costs of the Trust.

At the 49 th IUPAC General Assembly in São Paulo, Brazil, on Wednesday 12 and Thursday 13 July 2017, the Council will be asked to elect a Vice President and members of the Bureau to fulfill the vacancies created by retiring members. IUPAC National Adhering Organizations have been invited to submit nominations. (https://iupac.org/election-iupac-officers-bureau-members-call-nominations/)

The International Union of Pure and Applied Chemistry and Solvay announce the winners of the 2017 IUPAC-Solvay International Award for Young Chemists, presented for the best Ph.D. theses in the chemical sciences, as described in 1000-word essays.