Blood Exposome Database Compounds with DDA spectra coverage

The last two columns in the CSV file has 1) DDA spectra (publicly available) count for blood exposome database compound list and 2) coverage (y/n) in the NIST 2020 database. First block of the InchiKey was used to query the spectral data that was downloaded from the MONA, GNPS, MS-DIAL repositories. It can be useful for prioritizing compounds that need to be purchased for new DDA data collection, or they can be candidates for in-silico fragmentation analyses.该逗号分隔值（Comma-Separated Values，CSV）文件的最后两列分别为：1）血液暴露组数据库化合物列表对应的已公开数据依赖性采集（Data-Dependent Acquisition，DDA）质谱谱图数量；2）在美国国家标准与技术研究院（National Institute of Standards and Technology，NIST）2020数据库中的覆盖情况（y代表是，n代表否）。本研究使用国际化学标识符密钥（International Chemical Identifier Key，InChIKey）的首段字符，对从MONA、GNPS及MS-DIAL资源库下载的质谱谱图数据进行检索。该数据集可用于为新增DDA数据采集工作筛选需采购的化合物，亦可作为计算机模拟碎裂分析的候选对象。