LCSB Environmental Cheminformatics Group

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Published July 5, 2022 | Version 2022-07-05
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 (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.

Files

All_CCS_in_PubChem.csv

Files (14.3 MB)

Name Size
md5:3543933b164ddb693971415cdf34e94a
3.2 MB Preview Download
md5:8480c401d88f56d6e7d9a00f3a28a4bc
11.1 MB Preview Download

Additional details

Related works

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