Benchmark Dataset for Suspect and Non-Targeted LC-HRMS Data Analysis

This dataset comprises target lists of chemical compounds provided in .tsv and .csv formats. These lists are designed to benchmark suspect screening (SS) and non-targeted screening (NTS) data analysis workflows using Identificands software for HPLC-ESI-HRMS (Orbitrap) data acquired via data-independent acquisition (DIA) (DOI: 10.1016/j.foodchem.2021.130714). The dataset is structured as follows: reference_db Identificands_Compiled_Reference_Library_CRL.tsv: Chemical space of reference compounds (compiled from the NORMAN database and in-house compounds of concern). Compound_Validation_Set.tsv: List of compounds to assess the performance of SS and NTS workflows. Tracefinder_Suspect_List.csv: Target suspect list for TraceFinder software. Identificands_Suspect_List.tsv: Target suspect list for Identificands software. performance_evaluation Consensus_Reference_Set_CRS.tsv: List of compounds detected in avocado, lettuce, orange, and papaya at 0.5, 1, and 10 ng/mL. Workflow_Performance_Data.tsv: Screening detection results from various data analysis software platforms for avocado, lettuce, orange, and papaya at 0.5, 1, and 10 ng/mL. WorkflowsPerformanceEvaluation.R: R script for identification performance evaluation. tsv_si_tables Table_S3_Analytical_Standards_Suite_778.tsv: List of standard compounds. Table_S12_Avocado_Identificands.tsv: NTS identification confidence and identificand probabilities from Identificands for selected candidate analytes in avocado extract (10 ng/mL).