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

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).