2 items tagged with 'GC-MS'.
Stable
Galaxy Workflow Documentation: In-Silico Mass Spectra Prediction Using Semi-Empirical Quantum Chemistry
Overview
This workflow predicts in-silico mass spectra using a semi-empirical quantum chemistry method. It involves generating and optimizing molecular conformers and simulating their mass spectra with computational chemistry tools. The workflow receives an SDF file as input and outputs the mass spectrum in MSP file format.
Type: Galaxy
Creators: Zargham Ahmad, Helge Hecht, Wudmir Rojas, RECETOX SpecDat
Submitter: Wudmir Rojas
Created: 3rd Jun 2024 at 14:52, Last updated: 4th Jun 2024 at 13:18
This workflow is composed with the XCMS tool R package (Smith, C.A. 2006) able to extract and the metaMS R package (Wehrens, R 2014) for the field of untargeted metabolomics.
Created: 25th Nov 2023 at 03:01