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- Titel:
External appendix of the dissertation "Transferable retention time prediction for liquid chromatography-mass spectrometry-based metabolomics"
- Dokumenttyp:
- Forschungsdaten
- Veröffentlichungsdatum:
- 19.07.2024
- Verantwortlich:
- Harrieder, Eva-Maria
- Autorinnen / Autoren:
- Appendix_B_Chapter_3: Harrieder, Eva-Maria; Kretschmer, Fleming; Dunn, Warwick; Böcker, Sebastian; Witting, Michael
Appendix_D_Chapter_5: Harrieder, Eva-Maria - Institutionszugehörigkeit:
- Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München
- Herausgeber:
- TUM
- Identifikator:
- doi:10.14459/2024mp1747393
- Enddatum der Datenerzeugung:
- 30.10.2023
- Fachgebiet:
- CHE Chemie; NAT Naturwissenschaften (allgemein)
- Quellen der Daten:
- Experimente und Beobachtungen / experiments and observations; Statistik und Referenzdaten / statistics and reference data
- Datentyp:
- Tabellen / tables
- Methode der Datenerhebung:
- Appendix_B_Chapter_3: datasets manually collected from public repositories Metabolomics Workbench and MetaboLights. Appendix_D_Chapter_5: results of retention time prediction derived from in-house R scripts, manual and R-based evaluation of these results and manually collected list of reference standards
- Beschreibung:
- This data serves as an external appendix to the dissertation for the large tables. Smaller ones can be found in the (internal) appendix of the dissertation. If necessary, a folder containing the respective files is created for each chapter. The folder is named after the letter for the appendix and the respective chapter (e.g. Appendix_B_Chapter_3). In this way, two folders are included: Appendix_B_Chapter_3 and Appendix_D_Chapter_5. For a better overview and a description of the individual tables, a ReadMe file was created.
The folder "Appendix_B_Chapter_3" is the Supplementary Information of Chapter 3 and includes two files with datasets collected from either Metabolomics Workbench or MetaboLights, each with the corresponding chromatographic metadata.
Folder "Appendix_D_Chapter_5" provides the results from and an overview of retention time prediction, contains a list of all molecules for the systematic LC-MS measurements, lists the metadata of the datasets, and contains a list of unique molecules (depending on the separation mode). - Links:
- Related publication for Appendix_B_Chapter 3: https://link.springer.com/article/10.1007/s11306-022-01956-x
- Schlagworte:
- 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
- Technische Hinweise:
- View and download (540 MB total, 14 Files)
The data server also offers downloads with FTP
The data server also offers downloads with rsync (password m1747393.diss):
rsync rsync://m1747393.diss@dataserv.ub.tum.de/m1747393.diss/ - Sprache:
- en
- Rechte:
- by-nc, http://creativecommons.org/licenses/by-nc/4.0
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