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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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