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<p>Effective management of priority chemicals and emerging contaminants requires robust environmental contaminant analysis, including targeted analysis and suspect screening. In practice, critical workflow parameters are scattered across standards, vendor documentation, and the literature, which limits reuse and impedes method reconstruction. A key remaining gap is the lack of a source-linked, machine-readable resource that preserves chromatographic conditions, mass-spectrometric settings, detection-channel metadata, and record-level provenance across heterogeneous method documents. Here, we describe a curated, quality-rated environmental method-metadata dataset for LC–MS(/MS) and GC–MS(/MS), covering both MS1 full-scan and MS/MS acquisition contexts. By consolidating selected Chinese national, industry, and local standard methods, U.S. EPA methods, technical notes, and peer-reviewed publications, the dataset includes 7,010 LC–MS(/MS) and 3,000 GC–MS(/MS) method records, spanning analytes from volatile to polar and from thermally stable to thermally labile. The release separates provenance-preserving all-record tables from recommended-use ready subsets through explicit A/B/C/D quality ratings. The curation pipeline combines automated validation with manual auditing to normalize terminology and units across selected fields. In addition, elution gradients and oven temperature programs are encoded as JSON to enable programmatic parsing, integrity checks, and reusable data access. This dataset supports parameter retrieval and selection, facilitates confirmation of suspect lists, and enables reproducible cross-laboratory method comparison.</p>

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A multiplatform chromatography-mass spectrometry dataset for targeted and suspect screening of pollutants

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年6月1日

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  • Heng Zhou,
  • Lin Guo,
  • Yinchu Wang,
  • Wei Zhang,
  • Jingyu Lei,
  • Zilong Liu,
  • Xingchuang Xiong

摘要

Effective management of priority chemicals and emerging contaminants requires robust environmental contaminant analysis, including targeted analysis and suspect screening. In practice, critical workflow parameters are scattered across standards, vendor documentation, and the literature, which limits reuse and impedes method reconstruction. A key remaining gap is the lack of a source-linked, machine-readable resource that preserves chromatographic conditions, mass-spectrometric settings, detection-channel metadata, and record-level provenance across heterogeneous method documents. Here, we describe a curated, quality-rated environmental method-metadata dataset for LC–MS(/MS) and GC–MS(/MS), covering both MS1 full-scan and MS/MS acquisition contexts. By consolidating selected Chinese national, industry, and local standard methods, U.S. EPA methods, technical notes, and peer-reviewed publications, the dataset includes 7,010 LC–MS(/MS) and 3,000 GC–MS(/MS) method records, spanning analytes from volatile to polar and from thermally stable to thermally labile. The release separates provenance-preserving all-record tables from recommended-use ready subsets through explicit A/B/C/D quality ratings. The curation pipeline combines automated validation with manual auditing to normalize terminology and units across selected fields. In addition, elution gradients and oven temperature programs are encoded as JSON to enable programmatic parsing, integrity checks, and reusable data access. This dataset supports parameter retrieval and selection, facilitates confirmation of suspect lists, and enables reproducible cross-laboratory method comparison.