Experimental CCS Values in PubChem
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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 (including those without PubChem Compound Identifiers, 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). Details how this file was produced are given here.
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Zenodo创建时间：
2022-07-05
