Janesch Gregory, Carr Erik Tyler, Sivasupramaniam Sakuntala, Charest Nathaniel, Tkachenko Valery, Williams Antony J
Oak Ridge Affiliated Universities (ORAU) Student Services Contractor;
Oak Ridge Affiliated Universities (ORAU) Student Services Contractor.
J Vis Exp. 2025 Jun 6(220). doi: 10.3791/68194.
Analytical methods can range from detailed regulatory documents to simpler summaries. Regulatory methods may include information on amenable analytes, supported matrices, required reagents, statistical performance, interlaboratory validation, and other specifics. Summaries typically provide a general overview of reagents, instrumentation, and often a short list of analytes. Analytical methods from U.S. government bodies, including the U.S. Environmental Protection Agency (USEPA), U.S. Geological Survey (USGS), U.S. Department of Agriculture (USDA), the Food and Drug Administration (FDA), and others, offer detailed procedural information. Instrument vendors such as Agilent, Shimadzu, Thermo Fisher Scientific, Sciex, and others also provide access to hundreds of application notes, which may be considered summary methods. This study has developed a cheminformatics-enabled database of methods in which chemicals are extracted from method documents, with identifiers (names and/or Chemical Abstracts Service registry numbers (CASRN)) mapped to chemical structures. The resulting database, containing approximately 7,000 methods, is searchable by identifier, chemical structure, and structural similarity, and is supplemented by approximately one million public domain spectra (LC/MS, GC/MS, NMR, and IR). The application supports searching of analytical methods and filtering based on analytes, functional usage, method sources, and other related metadata.
分析方法的范围可以从详细的监管文件到更简单的摘要。监管方法可能包括有关可分析物、支持的基质、所需试剂、统计性能、实验室间验证及其他细节的信息。摘要通常提供试剂、仪器的总体概述，并且常常还有一份简短的分析物清单。来自美国政府机构的分析方法，包括美国环境保护局（USEPA）、美国地质调查局（USGS）、美国农业部（USDA）、食品药品监督管理局（FDA）等，提供详细的程序信息。安捷伦、岛津、赛默飞世尔科技、Sciex等仪器供应商也提供数百份应用笔记，这些可被视为摘要方法。本研究开发了一个基于化学信息学的方法数据库，其中从方法文件中提取化学物质，并将标识符（名称和/或化学文摘社登记号（CASRN））映射到化学结构。由此产生的数据库包含约7000种方法，可通过标识符、化学结构和结构相似性进行搜索，并辅以约100万条公共领域光谱（液相色谱/质谱、气相色谱/质谱、核磁共振和红外光谱）。该应用程序支持对分析方法进行搜索，并可根据分析物、功能用途、方法来源及其他相关元数据进行筛选。
