GNPS - 2022 CASMI Contest - Raw Data

In untargeted assays, approximately 80% of all MS/MS spectra remain unidentified. Yet, the last CASMI contest was performed five years ago. As molecules of former CASMI contests are now well known, new datasets must be provided for testing compound ID strategies in 2022. A new CASMI comparative assessment of small molecule identifications is overdue. Hence, the UC Davis West Coast Metabolomics Center is spearheading such a workshop to take place for the Metabolomics Society 2022 Conference in Valencia, Spain.

To make this new CASMI 2022 similar to an actual metabolomics study, we here provide raw LC-accurate mass MS/MS data in both +ESI and - ESI mode, with a list of 500 compounds and their retention times and accurate m/z values. Compounds are not included in public libraries but comprise both metabolites and exposome chemicals. If participants would be interested to participate but would struggle to extract mass spectra from these raw files, please contact us to receive the target MS/MS spectra as an .MSP files. If participants would like to receive .RAW instead of .mzml files for the full chromatograms, please contact us.

在非靶向检测（untargeted assays）中，约80%的串联质谱（MS/MS）谱图仍未被鉴定。然而，上一届CASMI竞赛已于五年前举办。由于往届CASMI竞赛中的分子现已广为人知，因此2022年亟需提供全新数据集以测试化合物鉴定（compound ID）策略。针对小分子鉴定的全新CASMI对比评估工作早该启动。为此，加州大学戴维斯分校西海岸代谢组学中心（UC Davis West Coast Metabolomics Center）正牵头筹办本次研讨会，该研讨会将在西班牙巴伦西亚举办的2022年代谢组学学会（Metabolomics Society）年会期间举行。

为使本届CASMI 2022竞赛贴合真实代谢组学研究场景，本次公开数据集包含正负电喷雾电离（±ESI）模式下的原始液相色谱-精确质量串联质谱（LC-accurate mass MS/MS）数据，以及涵盖500种化合物及其保留时间、精确质荷比（m/z）的列表。本次收录的化合物未见于公共数据库，涵盖代谢物与暴露组化学物（exposome chemicals）两类。若参赛选手有意参与，但难以从原始文件中提取质谱谱图，可联系我们获取目标串联质谱（MS/MS）谱图的.MSP格式文件。若参赛选手希望获取完整色谱图的.RAW格式文件而非.mzML格式文件，亦可联系我们。