国际化学标识符（InChI）同位素异构体和同位素体规范。

InChI isotopologue and isotopomer specifications.

作者信息

Moseley Hunter N B, Rocca-Serra Philippe, Salek Reza M, Arita Masanori, Schymanski Emma L

机构信息

Department of Molecular & Cellular Biochemistry, University of Kentucky, Lexington, KY, USA.

Department of Engineering Science, University of Oxford E-Research Centre, University of Oxford, Oxford, OX1 3QG, UK.

出版信息

J Cheminform. 2024 May 14;16(1):54. doi: 10.1186/s13321-024-00847-8.

DOI:10.1186/s13321-024-00847-8

PMID:38741211

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11091993/

Abstract

This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically-resolved chemical entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically-resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry. SCIENTIFIC CONTRIBUTION: This new extension to the InChI standard would enable improved annotation of analytical datasets characterizing chemical entities, supporting the FAIR (Findable, Accessible, Interoperable, and Reusable) guiding principles of data stewardship for chemical datasets, ultimately promoting Open Science in chemistry.

摘要

这项工作提出了对国际纯粹与应用化学联合会（IUPAC）国际化学标识符（InChI）标准的一项扩展提议，该扩展允许以同位素位置不同程度的模糊性来表示同位素分辨的化学实体。此扩展包括对InChI标准中当前同位素层的改进解释以及用于表示同位素定位模糊的化学强度的新同位素异构体层规范。这两项改进都支持对分析仪器（特别是核磁共振和质谱）中检测和测量的特征进行独特的同位素分辨化学识别。科学贡献：InChI标准的这项新扩展将能够改进对表征化学实体的分析数据集的注释，支持化学数据集数据管理的FAIR（可查找、可访问、可互操作和可重用）指导原则，最终促进化学领域的开放科学。