Experimental CCS Values in PubChem

<p>The collection of experimental collision cross section (CCS) values from ion mobility experiments in PubChem, retrieved via the code developed <a href="https://gitlab.lcsb.uni.lu/eci/pubchem/-/tree/master/annotations/CCS/CCS_retrieval">here</a>.</p> <ul> <li>&nbsp;"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).</li> <li>"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).&nbsp;</li> </ul> <p>Details how this file was produced are given <a href="https://gitlab.lcsb.uni.lu/eci/pubchem/-/tree/master/annotations/CCS/CCS_retrieval">here</a>.</p>