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. 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.

中文翻译：

---

InChI 同位素体和同位素异构体规格

这项工作提出了国际纯粹与应用化学联合会 (IUPAC) 国际化学标识符 (InChI) 标准的拟议扩展，该标准允许以不同程度的同位素位置模糊性表示同位素解析的化学实体。此扩展包括对 InChI 标准中当前同位素层的改进解释，以及用于表示具有模糊同位素定位的化学强度的新同位素层规范。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解析化学识别。 InChI 标准的这一新扩展将能够改进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。