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dc.contributor.authorMardal, Marie
dc.contributor.authorDalsgaard, Petur W.
dc.contributor.authorRasmussen, Brian S.
dc.contributor.authorLinnet, Kristian
dc.contributor.authorMollerup, Christian B.
dc.description.abstractLiquid chromatography-high-resolution mass spectrometry (LC-HRMS) is widely used to detect chemicals with a broad range of physiochemical properties in complex biological samples. However, the current data analysis strategies are not sufficiently scalable because of data complexity and amplitude. In this article, we report a novel data analysis strategy for HRMS data founded on structured query language database archiving. A database called ScreenDB was populated with parsed untargeted LC-HRMS data after peak deconvolution from forensic drug screening data. The data were acquired using the same analytical method over 8 years. ScreenDB currently holds data from around 40,000 data files, including forensic cases and quality control samples that can be readily sliced and diced across data layers. Long-term monitoring of system performance, retrospective data analysis for new targets, and identification of alternative analytical targets for poorly ionized analytes are examples of ScreenDB applications. These examples demonstrate that ScreenDB makes a significant improvement to forensic services and that the concept has potential for broad applications for all large-scale biomonitoring projects that rely on untargeted LC-HRMS data.en_US
dc.identifier.citationMardal, Dalsgaard, Rasmussen, Linnet, Mollerup. Scalable Analysis of Untargeted LC-HRMS Data by Means of SQL Database Archiving. Analytical Chemistry. 2023en_US
dc.identifier.cristinIDFRIDAID 2132826
dc.publisherAmerican Chemical Societyen_US
dc.relation.journalAnalytical Chemistry
dc.relation.projectIDNorges forskningsråd: 312267en_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleScalable Analysis of Untargeted LC-HRMS Data by Means of SQL Database Archivingen_US
dc.typeJournal articleen_US
dc.typePeer revieweden_US

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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)