DOI10.5281/zenodo.14039162Zenodo14039162MaRDI QIDQ6705716FDOQ6705716
Dataset published at Zenodo repository.
Emma Schymanski, Evan Bolton, Jeff Zhang, Paul Thiessen
Publication date: 5 November 2024
Copyright license: Creative Commons Attribution 4.0 International
The collection of experimental collision cross section (CCS) values from ion mobility experiments in PubChem, retrieved via the code developed here. "All_CCS_in_PubChem.csv" contains all CCS values extracted from PubChem (previous versions contained entries with no CIDs, current version has all entries mapped to CIDs). "All_CCS_in_PubChem_wInfo.csv" contains all CCS values, plus post-processing (splitting annotations, adducts and comments, adding chemical identifiers), but excludes all entries with no CID (and thus no structural information - not applicable in current version). Details how this file was produced are given here.
This page was built for dataset: Experimental CCS Values in PubChem
