LCSB Environmental Cheminformatics Group
Published April 3, 2025 | Version PubChem-exptCCS-20250403
Dataset Open

Experimental CCS Values in PubChem

Authors/Creators

  • 1. LCSB, Uni Luxembourg
  • 2. NCBI/NLM/NIH

Description

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.

Files

All_CCS_in_PubChem.csv

Files (28.8 MB)

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md5:afb3899ce1d5454b37fbf4a5038f51a2
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md5:faa131db1c4cf19a4ffdfcf1cab6fbd8
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Additional details

Related works

Is supplement to
https://ccsbase.net/ (URL)
https://pubchem.ncbi.nlm.nih.gov/ (URL)
https://www.norman-network.com/nds/SLE/ (URL)