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

The rising demand for environmental risk management of priority and emerging contaminants underscores the critical role of targeted analysis and suspect screening. Currently, the dispersion of essential method parameters across heterogeneous sources impedes rapid workflow reconstruction. To address this, we established a unified LC-MS and GC-MS dataset covering MS1 and MS/MS levels. Aggregating Chinese standards, US EPA protocols, technical notes, and literature, the repository contains 6,290 LC-MS and 2,931 GC-MS records, spanning chemical spaces from volatile to thermally labile compounds. Data curation involved automated validation and manual verification to harmonize units and terminology. Uniquely, elution gradients and temperature programs are encoded in structured JSON to facilitate parsing and validation. This resource serves as a key reference for parameter selection, suspect confirmation, and inter-laboratory comparison.