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