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Title:

External appendix of the dissertation "Transferable retention time prediction for liquid chromatography-mass spectrometry-based metabolomics"

Document type:
Forschungsdaten
Publication date:
19.07.2024
Responsible:
Harrieder, Eva-Maria
Authors:
Harrieder, Eva-Maria; Kretschmer, Fleming; Böcker, Sebastian; Witting, Michael
Author affiliation:
Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München
Publisher:
TUM
Identifier:
doi:10.14459/2024mp1747392
End date of data production:
30.10.2023
Subject area:
CHE Chemie; NAT Naturwissenschaften (allgemein)
Resource type:
Experimente und Beobachtungen / experiments and observations; Statistik und Referenzdaten / statistics and reference data
Data type:
Tabellen / tables
Description:
This data serves as an external appendix to the dissertation. The two tables are the Supplementary Information of Chapter 2 (and the related publication). One contains the list of datasets collected by Metabolomics Workbench and one by MetaboLights, each with the corresponding chromatographic metadata.
Method of data assessment:
Appendix_A_Chapter_2: datasets manually collected from public repositories Metabolomics Workbench and MetaboLights
Links:
Related publication: https://www.sciencedirect.com/science/article/abs/pii/S157002322100550X
Key words:
retention time; liquid-chromatography; mass-spectrometry; retention time prediction; least absolute shrinkage and selection; multi-layer perceptron; random forest; support vector machine; extreme gradient boosting; quantitative structure retention relationship
Technical remarks:
View and download (376 KB total, 4 Files)
The data server also offers downloads with FTP
The data server also offers downloads with rsync (password m1747392.diss):
rsync rsync://m1747392.diss @dataserv.ub.tum.de/m1747392.diss/
Language:
en
Other rights:
© 2021 Elsevier B.V. All rights reserved.
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