GNPS API Overview

GNPS Library Spectra

Getting Single Library Spectrum

https://gnps.ucsd.edu/ProteoSAFe/SpectrumCommentServlet?SpectrumID=<Library Accession>

Example

GNPS Jobs

Job Results API

GNPS job results page in JSON format:

https://gnps.ucsd.edu/ProteoSAFe/result_json.jsp?task=<task id>&view=<view name>

Example

Structure Conversion

Conversion to Smiles

https://gnps-structure.ucsd.edu/smiles?inchi=<inchi string>

Example

Conversion to InChI

https://gnps-structure.ucsd.edu/inchi?smiles=<smiles string>

Example

Conversion to InChIKey

https://gnps-structure.ucsd.edu/inchikey?smiles=<smiles string>

Example

Conversion to monoisotopic mass

https://gnps-structure.ucsd.edu/structuremass?smiles=<smiles string>

Example

Conversion to formula

https://gnps-structure.ucsd.edu/formula?smiles=<smiles string>

Example

Structure Classyfire

If you have Smiles or InChI

https://gnps-structure.ucsd.edu/classyfire?smiles=<smiles string>

Example

If you have InChI Key

https://gnps-classyfire.ucsd.edu/entities/<InChI Key>.json

Example

Structure Image

https://gnps-structure.ucsd.edu/structureimg?smiles=<smiles string>

Example