A multiplatform LC–MS and GC–MS dataset for targeted and suspect screening of pollutants spanning MS1 and tandem MS

Targeted analysis and suspect screening rely on well-documented chromatographic and mass-spectrometric parameters, yet these data are often scattered across standards, agency methods, technical documents, vendor notes, and the literature. We therefore developed a curated, source-linked, and quality-rated metadata dataset for LC–MS(/MS) and GC–MS(/MS), covering both MS1 and MS/MS acquisition contexts.The current release contains 10,007 method records, including 7,010 LC–MS(/MS) and 2,997 GC–MS(/MS) records. It integrates selected Chinese standards, U.S. EPA and other regulatory methods, vendor documents, and peer-reviewed publications, covering major environmental contaminant groups such as PFAS, pesticides, pharmaceuticals, antibiotics, endocrine-disrupting compounds, persistent halogenated pollutants, plastic additives, flame retardants, and VOCs/SVOCs.Each record includes source provenance, method conditions, chromatographic and mass-spectrometric parameters, compound identifiers, detection information, and quality-control fields. The release separates provenance-preserving all-record tables from reference-ready and stricter reuse subsets, including LC transition-metadata-ready, atomic-transition-ready, GC fragment-ready, and structured-program-ready records. Missing values were not inferred, and uncertain identities or program semantics were conservatively flagged or excluded from recommended-use subsets.The dataset supports method-parameter retrieval, cross-source comparison, suspect-screening workflow development, and programmatic reuse within the documented quality and interpretation boundaries.