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FAIR IUPAC: Advancing pure and applied chemistry worldwide

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Presented at
ACS Fall 2020 Virtual Meeting

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Abstract

Data and metadata standards for communicating scientific concepts consistently and accurately in the digital context are critical for applying the criteria articulated in the FAIR guidelines, particularly at the domain level. The International Union of Pure and Applied Chemistry (IUPAC) supports scientific communication with a century of experience in systematically defining terms and criteria for describing chemical measurements and data. IUPAC expert groups engage in nuanced meta-analyses of experimental data and best quality data are reported in standard layouts that encapsulate the rules for evaluation based on contextual information about the measurement such as method of determination, estimates of error and assessment of relevant experimental conditions. IUPAC is undertaking several projects to formalize standard metadata profiles to translate these expressions into rules for machine processing.<br/><br/>Availability of recommended data values, nomenclature and terminology enables more accurate models for chemical systems. Breaking down this challenge into discrete interoperable functionalities that are essential for accurate digital expression will show-case the application of IUPAC assets to global problems in digital science and enable broader utility. IUPAC has launched a FAIR Data initiative to assess the role and suitability of IUPAC outputs to support FAIRer exchange of Chemical Data. This presentation will highlight digital standard activities in several areas of Chemistry, including spectroscopy, solubility, isotopic abundance, and molecular representation and report on the progress to establish FAIR-related guidance for the wider community.<br/>

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