Proposed quality control workflow

[niekdejonge]

The workflow for quality control of library spectra I have in mind would look something like this:

Complete annotation:

• Harmonize metadata fields.
• Correct wrongly entered fields. e.g. adduct is often added after the compound name.
• Derive missing fields from other fields. E.g parent mass from adduct + precursor mz or charge from adduct. Or smiles from compound name (search on pubchem)

Check if metadata is correct:

• Smiles should be a real smiles.
• Smiles mass should match parent mass.
• Charge, adduct and ion mode should all match.
• Precursor mz, adduct and precursor mz should match.
• Check if fragments would match smiles. For example QC: Lipid quality check #1 and QC: Sub formula - Explained signals and explained intensity #7

Automatically suggest corrections for common mistakes:

• Suggest adduct replacement, based on precursor mz and parent mass.
• Remove ions from salts.

The user should get a clear overview of the changed fields. The completions can probably just be highlighted with colour, while the automatic corrections should get a confirmation by the user.