Chemical data evaluation: general considerations and approaches for IUPAC projects and the chemistry community (IUPAC Technical Report).

The International Union of Pure and Applied Chemistry (IUPAC) has a long tradition of supporting the compilation of chemical data and their evaluation through direct projects, nomenclature and terminology work, and partnerships with international scientific bodies, government agencies and other organizations. The IUPAC Interdivisional Subcommittee on Critical Evaluation of Data (ISCED) has been established to provide guidance on issues related to the evaluation of chemical data. In this first report we define the general principles of the evaluation of scientific data and describe best practices and approaches to data evaluation in chemistry.

Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices.

Research data management (RDM) is needed to assist experimental advances and data collection in the chemical sciences. Many funders require RDM because experiments are often paid for by taxpayers and the resulting data should be deposited sustainably for posterity. However, paper notebooks are still common in laboratories and research data is often stored in proprietary and/or dead-end file formats without experimental context. Data must mature beyond a mere supplement to a research paper. Electronic lab notebooks (ELN) and laboratory information management systems (LIMS) allow researchers to manage data better and they simplify research and publication. Thus, an agreement is needed on minimum information standards for data handling to support structured approaches to data reporting. As digitalization becomes part of curricular teaching, future generations of digital native chemists will embrace RDM and ELN as an organic part of their research.

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs).

Substances of unknown or variable composition, complex reaction products, or biological materials (UVCBs) are over 70 000 "complex" chemical mixtures produced and used at significant levels worldwide. Due to their unknown or variable composition, applying chemical assessments originally developed for individual compounds to UVCBs is challenging, which impedes sound management of these substances. Across the analytical sciences, toxicology, cheminformatics, and regulatory practice, new approaches addressing specific aspects of UVCB assessment are being developed, albeit in a fragmented manner. This review attempts to convey the "big picture" of the state of the art in dealing with UVCBs by holistically examining UVCB characterization and chemical identity representation, as well as hazard, exposure, and risk assessment. Overall, information gaps on chemical identities underpin the fundamental challenges concerning UVCBs, and better reporting and substance characterization efforts are needed to support subsequent chemical assessments. To this end, an information level scheme for improved UVCB data collection and management within databases is proposed. The development of UVCB testing shows early progress, in line with three main methods: whole substance, known constituents, and fraction profiling. For toxicity assessment, one option is a whole-mixture testing approach. If the identities of (many) constituents are known, grouping, read across, and mixture toxicity modeling represent complementary approaches to overcome data gaps in toxicity assessment. This review highlights continued needs for concerted efforts from all stakeholders to ensure proper assessment and sound management of UVCBs.

CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community.

CAS Common Chemistry (https://commonchemistry.cas.org/) is an open web resource that provides access to reliable chemical substance information for the scientific community. Having served millions of visitors since its creation in 2009, the resource was extensively updated in 2021 with significant enhancements. The underlying dataset was expanded from 8000 to 500,000 chemical substances and includes additional associated information, such as basic properties and computer-readable chemical structure information. New use cases are supported with enhanced search capabilities and an integrated application programming interface. Reusable licensing of the content is provided through a Creative Commons Attribution-Non-Commercial (CC-BY-NC 4.0) license allowing other public resources to integrate the data into their systems. This paper provides an overview of the enhancements to data and functionality, discusses the benefits of the contribution to the chemistry community, and summarizes recent progress in leveraging this resource to strengthen other information sources.

Teaching Cheminformatics through a Collaborative Intercollegiate Online Chemistry Course (OLCC).

While cheminformatics skills necessary for dealing with an ever-increasing amount of chemical information are considered important for students pursuing STEM careers in the age of big data, many schools do not offer a cheminformatics course or alternative training opportunities. This paper presents the Cheminformatics Online Chemistry Course (OLCC), which is organized and run by the Committee on Computers in Chemical Education (CCCE) of the American Chemical Society (ACS)'s Division of Chemical Education (CHED). The Cheminformatics OLCC is a highly collaborative teaching project involving instructors at multiple schools who teamed up with external chemical information experts recruited across sectors, including government and industry. From 2015 to 2019, three Cheminformatics OLCCs were offered. In each program, the instructors at participating schools would meet face-to-face with the students of a class, while external content experts engaged through online discussions across campuses with both the instructors and students. All the material created in the course has been made available at the open education repositories of LibreTexts and CCCE Web sites for other institutions to adapt to their future needs.

Capturing mixture composition: an open machine-readable format for representing mixed substances.

We describe a file format that is designed to represent mixtures of compounds in a way that is fully machine readable. This Mixfile format is intended to fill the same role for substances that are composed of multiple components as the venerable Molfile does for specifying individual structures. This much needed datastructure is intended to replace current practices for communicating information about mixtures, which usually relies on human-readable text descriptions, drawing several species within a single molecular diagram, or mutually incompatible ad hoc solutions. We describe an open source software application for editing mixture files, which can also be used as web-ready tools for manipulating the file format. We also present a corpus of mixture examples, which we have extracted from collections of text-based descriptions. Furthermore, we present an early look at the proposed IUPAC Mixtures InChI specification, instances of which can be automatically generated using the Mixfile format as a precursor.

The Effect of Person Order on Egress Time: A Simulation Model of Evacuation From a Neolithic Visitor Attraction.

OBJECTIVE: The aim of this study was to model the egress of visitors from a Neolithic visitor attraction. BACKGROUND: Tourism attracts increasing numbers of elderly and mobility-impaired visitors to our built-environment heritage sites. Some such sites have very limited and awkward access, were not designed for mass visitation, and may not be modifiable to facilitate disabled access. As a result, emergency evacuation planning must take cognizance of robust information, and in this study we aimed to establish the effect of visitor position on egress. METHOD: Direct observation of three tours at Maeshowe, Orkney, informed typical time of able-bodied individuals and a mobility-impaired person through the 10-m access tunnel. This observation informed the design of egress and evacuation models running on the Unity gaming platform. RESULTS: A slow-moving person at the observed speed typically increased time to safety of 20 people by 170% and reduced the advantage offered by closer tunnel separation by 26%. Using speeds for size-specific characters of 50th, 95th, and 99th percentiles increased time to safety in emergency evacuation by 51% compared with able-bodied individuals. CONCLUSION: Larger individuals may slow egress times of a group; however, a single slow-moving mobility-impaired person exerts a greater influence on group egress, profoundly influencing those behind. APPLICATION: Unidirectional routes in historic buildings and other visitor attractions are vulnerable to slow-moving visitors during egress. The model presented in this study is scalable, is applicable to other buildings, and can be used as part of a risk assessment and emergency evacuation plan in future work.

Academic librarians at play in the field of cheminformatics: building the case for chemistry research data management.

There are compelling needs from a variety of camps for more chemistry data to be available. While there are funder and government mandates for depositing research data in the United States and Europe, this does not mean it will be done well or expediently. Chemists themselves do not appear overly engaged at this stage and chemistry librarians who work directly with chemists and their local information environments are interested in helping with this challenge. Our unique understanding of organizing data and information enables us to contribute to building necessary infrastructure and establishing standards and best practices across the full research data cycle. As not many support structures focused on chemistry currently exist, we are initiating explorations through a few case studies and focused pilot projects presented here, with an aim of identifying opportunities for increased collaboration among chemists, chemistry librarians, cheminformaticians and other chemistry professionals.