S68 | HSDBTPS | Transformation Products Extracted from HSDB Content in PubChem
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This is the collection associated with list S68 HSDBTPS Transformation Products Extracted from HSDB Content in PubChem on the NORMAN Suspect List Exchange. https://www.norman-network.com/nds/SLE/ HSDBTPS is a list of metabolites / transformation products extracted from the "Metabolites/Metabolism" section from HSDB (Hazardous Substance Data Bank) in PubChem (https://pubchem.ncbi.nlm.nih.gov/source/11933). Dataset DOI: 10.5281/zenodo.3827487. Entries automatically extracted from HSDB are manually validated to remove mismatching CIDs, and add additional CIDs not captured using the descriptions provided. Files are created with a default to not import any data until this has been checked. Please report any mismatches, despite best efforts it is possible that errors are present, all files are under version control so that entries can be corrected/updated/enhanced over time and recommitted. Code associated with this deposit is located here: https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ Updates: 16 May 2020: Added the source file (extract of all HSDB Metabolites/Metabolism entries as is from JSON file), plus an updated S68_HSDBTPS_StructInfoOnly.csv with one new structure and renamed to include S68, plus the first draft of the Transformations table. 28 May 2020: added InChIKey and DIXSID files.
本数据集关联的是收录于NORMAN可疑物质列表交换平台（NORMAN Suspect List Exchange）、从PubChem的危险物质数据库（Hazardous Substance Data Bank, HSDB）内容中提取得到的S68 HSDBTPS转化产物列表，相关平台链接为：https://www.norman-network.com/nds/SLE/ HSDBTPS是从PubChem中危险物质数据库（HSDB）的"代谢物/代谢"板块提取得到的代谢物/转化产物列表，其来源链接为：https://pubchem.ncbi.nlm.nih.gov/source/11933. 本数据集的数字对象唯一标识符（DOI）为10.5281/zenodo.3827487. 从HSDB自动提取的条目均经过人工校验，以移除不匹配的PubChem化合物识别码（Compound Identification, CID），并补充通过现有描述未捕获到的额外CID. 所有文件默认设置为暂不导入任何数据，直至完成上述校验. 若发现任何不匹配项，请及时反馈。尽管已尽最大努力，仍可能存在疏漏；所有文件均处于版本控制之下，以便后续对条目进行修正、更新或优化，并重新提交. 本数据集提交相关的代码可通过以下链接获取：https://git-r3lab.uni.lu/eci/pubchem/-/tree/master/annotations/tps/ 更新记录： 2020年5月16日：新增源文件（从JSON文件直接提取的全部HSDB代谢物/代谢条目），同时更新了仅包含结构信息的S68_HSDBTPS_StructInfoOnly.csv文件（新增1个结构，并通过重命名加入S68标识），并完成了转化产物表的首个草稿. 2020年5月28日：新增InChIKey与DIXSID文件.
