{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Oberacher H"],"funding":["Swiss National Science Foundation","Fonds National de la Recherche Luxembourg","Horizon 2020","Seventh Framework Programme"],"pagination":["E3"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6359582"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["9(1)"],"pubmed_abstract":["Tandem mass spectral databases are indispensable for fast and reliable compound identification in nontargeted analysis with liquid chromatography⁻high resolution tandem mass spectrometry (LC-HRMS/MS), which is applied to a wide range of scientific fields. While many articles now review and compare spectral libraries, in this manuscript we investigate two high-quality and specialized collections from our respective institutes, recorded on different instruments (quadrupole time-of-flight or QqTOF vs. Orbitrap). The optimal range of collision energies for spectral comparison was evaluated using 233 overlapping compounds between the two libraries, revealing that spectra in the range of CE 20⁻50 eV on the QqTOF and 30⁻60 nominal collision energy units on the Orbitrap provided optimal matching r"],"journal":["Metabolites"],"pubmed_title":["Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries."],"pmcid":["PMC6359582"],"funding_grant_id":["733032","205320165935","12341006","603437"],"pubmed_authors":["Oberacher H","Reinstadler V","Hollender J","Kreidl M","Schymanski EL","Stravs MA"],"additional_accession":[]},"is_claimable":false,"name":"Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries.","description":"Tandem mass spectral databases are indispensable for fast and reliable compound identification in nontargeted analysis with liquid chromatography⁻high resolution tandem mass spectrometry (LC-HRMS/MS), which is applied to a wide range of scientific fields. While many articles now review and compare spectral libraries, in this manuscript we investigate two high-quality and specialized collections from our respective institutes, recorded on different instruments (quadrupole time-of-flight or QqTOF vs. Orbitrap). The optimal range of collision energies for spectral comparison was evaluated using 233 overlapping compounds between the two libraries, revealing that spectra in the range of CE 20⁻50 eV on the QqTOF and 30⁻60 nominal collision energy units on the Orbitrap provided optimal matching r","dates":{"release":"2018-01-01T00:00:00Z","publication":"2018 Dec","modification":"2026-07-09T12:15:37.605Z","creation":"2025-06-01T02:50:12.262Z"},"accession":"S-EPMC6359582","cross_references":{"pubmed":["30583579"],"doi":["10.3390/metabo9010003"]}}