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).本数据集包含以.tsv（制表符分隔值）与.csv（逗号分隔值）格式提供的化合物靶标列表，旨在针对通过数据非依赖性采集（data-independent acquisition, DIA）获取的高效液相色谱-电喷雾电离-高分辨质谱（HPLC-ESI-HRMS，Orbitrap）数据，使用Identificands软件搭建的可疑物筛查（suspect screening, SS）与非靶标筛查（non-targeted screening, NTS）数据分析工作流开展基准测试（DOI: 10.1016/j.foodchem.2021.130714）。 数据集结构如下： reference_db Identificands_Compiled_Reference_Library_CRL.tsv：参考化合物的化学空间集合（整合自NORMAN数据库与内部关注化合物库）。 Compound_Validation_Set.tsv：用于评估SS与NTS工作流性能的化合物列表。 Tracefinder_Suspect_List.csv：适配TraceFinder软件的靶标可疑物列表。 Identificands_Suspect_List.tsv：适配Identificands软件的靶标可疑物列表。 performance_evaluation Consensus_Reference_Set_CRS.tsv：在牛油果、生菜、橙子与番木瓜中以0.5、1、10 ng/mL浓度检出的化合物列表。 Workflow_Performance_Data.tsv：针对上述四种食品基质（0.5、1、10 ng/mL浓度），不同数据分析软件平台的筛查检出结果。 WorkflowsPerformanceEvaluation.R：用于识别性能评估的R脚本。 tsv_si_tables Table_S3_Analytical_Standards_Suite_778.tsv：标准化合物列表。 Table_S12_Avocado_Identificands.tsv：来自Identificands软件的牛油果提取物（10 ng/mL）中选定候选分析物的非靶标筛查置信度与候选分析物标识概率。