Data for: "Unlocking the potential of LC-MS through an XIC-based algorithm for chromatographic optimisation"

This dataset is for upload of supplementary info and data for my master research thesis at the University of Amsterdam.

All the compounds in each pesticide mix of the RESTEK multiresidue kit can be found along with some descriptors.

For easy use of the developed algorithm without having to generate any mzxml files, a few files are included on which SAFD and CompCreate have already been performed using three different LC methods, Their gradients are also provided. To run the code, a package has been developed and is ready for installation at: https://github.com/tobihul/LC_MS_Resolved_Peaks.