Spectral library creation/submission to GNPS

Description

This module allows to create local spectral libraries and the direct submission of library entries to the GNPS library. Please provide rich metadata if you submit to GNPS.

Scan selection and preprocessing

Mass lists
Any scan needs a mass list (run mass detection)
Noise level
A mass list is usually already thresholded - still this noise level is a fast way to remove noisy signals
Min signals
Spectra are filtered out if their number of signals is below min signals
Sorting
Sorting mode to show the "best" spectra first

Export and submission

Local file
Specify a local file (file format will be added based on further format selections)
Export GNPS json file
Export library as GNPS json (library submission) format
Export NIST msp file
Export library as msp file format which is used by different software tools
Submit to GNPS
Directly submit all library entries to the GNPS library (username and password is mandatory)

Metadata

PI
Principal investigator
Exact mass
The exact mass of the neutral uncharged molecule
RT (retention time)
Export retention time (optional)
INCHIAUX
InChIKey
Pubmed
Pubmed ID of publication

Spectrum related metadata

Adduct
The ion type of this spectrum
Charge
Charge of the precursor of this spectrum
Precursor m/z
Precursor m/z of this spectrum

Method parameters

Limit by RT edges
Use the feature's retention time edges to filter MS2 scans. Only scans within the feature's RT range are considered