GNPS Export/Submit

Description

This module exports all files needed for GNPS' feature based molecular networking. This includes the quant table (csv export) and an mgf with all MS2 spectra. Optionally, a new GNPS job is submitted. This job can either be directly linked with a GNPS user profile (username and password are optional) or can be cloned into a personal GNPS account later on.
IMPORTANT: The password is sent without encryption (until the server has moved to its final location with https).

Instructions

Run this method on any peak list. MS2 spectra need to be associated to the features (usually done in the peak deconvolution step).

Parameters

Meta data file (optional)
Meta data for all raw data files (see GNPS documentation below)
Presets
GNPS parameter presets (clone the resulting job on the GNPS website to reconfigure parameters)
Email (optional)
Receive a notification as soon as the job finishes
Username and password (optional)
GNPS login credentials to link the new job to the user profile.
IMPORTANT: The password is sent without encryption (until the server has moved to its final location with https).
Open website
Open the GNPS job in the standard web browser

Documentation

Please refer to the following documentation for a detailed tutorial: