Spectrometric Data Processing & Analysis Department of RECETOX.

Galaxy Workflow Documentation: MS Finder Pipeline

This document outlines a MSFinder Galaxy workflow designed for peak annotation. The workflow consists of several steps aimed at preprocessing MS data, filtering, enhancing, and running MSFinder.

Step 1: Data Collection and Preprocessing

Collect if the inchi and smiles are missing from the dataset, and subsequently filter out the spectra which are missing inchi and smiles.

1.1 MSMetaEnhancer: Collect InChi, Isomeric_smiles, and Nominal_mass

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