{"database":"GNPS","file_versions":[{"headers":{"Content-Type":["application/json"]},"body":{"files":{"Other":["ftp://massive-ftp.ucsd.edu/v04/MSV000089239/"]},"type":"primary"},"statusCode":"OK","statusCodeValue":200}],"scores":{"citationCount":0,"reanalysisCount":0,"viewCount":0,"searchCount":0},"additional":{"omics_type":["Metabolomics"],"submitter":["Oliver Fiehn"],"instrument_platform":["Unknown"],"species":["Not Specified"],"full_dataset_link":["https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=30dd08a52ec445f0a3b1d76084272c29"],"submitter_email":["ofiehn@ucdavis.edu"],"submitter_affiliation":["UC Davis"],"sample_protocol":[""],"repository":["GNPS"],"file_size":["291"],"ptm_modification":["MS:1002864 - No post-translational-modifications are included in the identified peptides of this dataset"],"data_protocol":[""],"citation_count":["0"],"additional_accession":[]},"is_claimable":false,"name":"GNPS - 2022 CASMI Contest - Raw Data ","description":"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.\n\nTo 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.","dates":{"publication":"Mon Apr 11 21:51:00 BST 2022"},"accession":"MSV000089239","cross_references":{}}