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GNPS - NIST 1950 Serum SRM serial dilution analyzed with Feature Based Molecular Networking

ABSTRACT: GNPS - NIST 1950 Serum SRM serial dilution processed with MZmine2 and OpenMS for Feature Based Molecular Networking. Files were obtained from the MSV000081364 (GNPS - NIST Standard Reference Material Human Serum - Column Comparability) https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=010ce4f32b1d4c56aff9402d370d0c15 NIST SRM-1950 was processed using an 80% EtOH extraction protocol (found here 10.1021/ac402503m) and subsequently ran on a UHPLC using a Phenomenex Luna 1.6u C18 Polar Data coupled to Q Exactive Orbtirap (Thermo Fisher Scientific). Files were converted from mzXML to mzML with MSConvert.

INSTRUMENT(S): Q Exactive

ORGANISM(S): Homo Sapiens (ncbitaxon:9606)

SUBMITTER: Pieter Dorrestein

PROVIDER: MSV000084092 | GNPS | Mon Jul 15 13:17:00 BST 2019

REPOSITORIES: GNPS

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Project description:Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope labeling, optimize collision energy and generate in silico spectral libraries. We validate LipidCreator assays computationally and analytically and prove that it is capable to generate large targeted experiments to analyze blood and to dissect lipid-signaling pathways such as in human platelets. In MTBLS1375, to validate tissue-specific transitions which we generated with LipidCreator, we conducted quantitative lipidomics experiments monitoring 433 lipids in the plasma of 21 healthy Asian human subjects. For a subset of 50 individual lipid levels the concentrations were compared to a recently conducted ring trial monitoring the lipid content of a reference material obtained from a mixed American population (NIST SRM 1950). The rationale behind this was to see if the creation of a list including internal standard and endogenous lipids lead to similar quantitative results as the ring trial experiment. Studies linked to this manuscript include;<a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1333' rel='noopener noreferrer' target='_blank'>MTBLS1333; LipidCreator: Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators - Thermo QExactive HF</a><a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1334' rel='noopener noreferrer' target='_blank'>MTBLS1334; LipidCreator: Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators - Agilent QTof</a><a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1369' rel='noopener noreferrer' target='_blank'>MTBLS1369; LipidCreator: Platelet isolation and stimulation - Targeted Phospho- and Glycerolipid Profiling</a><a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1375' rel='noopener noreferrer' target='_blank'>MTBLS1375; LipidCreator: Targeted lipidomics analysis of Human Plasma samples and comparison with NIST SRM 1950 standard</a><a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1376' rel='noopener noreferrer' target='_blank'>MTBLS1376; LipidCreator: Targeted lipidomics analysis of S. cerevisiae to determine true and false identification</a><a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1381' rel='noopener noreferrer' target='_blank'>MTBLS1381; LipidCreator: Platelet isolation and stimulation - Targeted Lipid Mediator Profiling</a><a href='https://www.ebi.ac.uk/metabolights/editor/study/MTBLS1382' rel='noopener noreferrer' target='_blank'>MTBLS1382; LipidCreator: Platelet isolation and stimulation - DIA Lipid Mediator Validation</a>

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GNPS - NIST 1950 Serum SRM serial dilution analyzed with Feature Based Molecular Networking

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