What is PubChemLite?
PubChemLite is a subset of 398406 compounds from PubChem,
with predicted collision cross section (CCS) values for 8 adducts.
PubChemLite exposomics is compiled from 10 categories:
- AgroChemInfo
- BioPathway
- DrugMedicInfo
- FoodRelated
- PharmacoInfo
- SafetyInfo
- ToxicityInfo
- KnownUse
- DisorderDisease
- Identification
PubChemLite in a nutshell
PubChemLite is a subset of PubChem selected from major categories of the Table of Contents (TOC) page, including predicted collision cross section (CCS) values from CCSbase.
PubChemLite for Exposomics is currently compiled from 10 TOC categories: Agrochemical Information (AgroChemInfo), Associated Disorders and Diseases (DisorderDisease), Drug and Medication Information (DrugMedicInfo), Food Additives and Ingredients (FoodRelated), Identification (Identification), Interactions and Pathways – Pathways subset (BioPathway), Pharmacology and Biochemistry (PharmacoInfo), Safety and Hazards (SafetyInfo), Toxicity (ToxicityInfo), Use and Manufacturing (KnownUse).
CCS adducts provided from CCSbase are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-, [M]+, [M]-.
How to cite?
PubChemLite + CCS
Elapavalore et al. (2025) EST Letters DOI: 10.1021/acs.estlett.4c01003
PubChemLite
Schymanski et al. (2021) DOI: 10.1186/s13321-021-00489-0
CCSbase
Ross et al. (2020) DOI: 10.1021/acs.analchem.9b05772
Download PubChemLite
You can grab the latest PubChemLite from Zenodo
Current version: PubChemLite-CCSbase-20250204 (Published February 04, 2025)