Workflow Type: Galaxy
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.

Inputs

ID Name Description Type
List of molecules #main/List of molecules Global input dataset
  • File
Number of conformers to generate #main/Number of conformers to generate By default one conformer
  • int
Optimization Levels #main/Optimization Levels Level of accuracy for the optimization
  • string
QC Method #main/QC Method Available: GFN1-xTB and GFN2-xTB
  • string

Steps

ID Name Description
4 Generate conformers Generate 3D conformers from SDF input for each molecule. It requires the number of conformers as an input parameter. Default parameters value is 1. toolshed.g2.bx.psu.edu/repos/bgruening/ctb_im_conformers/ctb_im_conformers/1.1.4+galaxy0
5 Molecular format conversion Convert the conformer to cartesian coordinate (XYZ) format toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy0
6 xTB molecular optimization Semi-empirical optimization toolshed.g2.bx.psu.edu/repos/recetox/xtb_molecular_optimization/xtb_molecular_optimization/6.6.1+galaxy1
7 QCxMS neutral run Produce preparation input files for production runs toolshed.g2.bx.psu.edu/repos/recetox/qcxms_neutral_run/qcxms_neutral_run/5.2.1+galaxy3
8 QCxMS production run Calculate the mass spectra for a given molecule using QCxMS. It generates .res files, which are collected and converted into MSP format in the last step toolshed.g2.bx.psu.edu/repos/recetox/qcxms_production_run/qcxms_production_run/5.2.1+galaxy2
9 Filter failed datasets Remove failed runs __FILTER_FAILED_DATASETS__
10 QCxMS get results Produce simulated mass spectra into MSP file format. toolshed.g2.bx.psu.edu/repos/recetox/qcxms_getres/qcxms_getres/5.2.1+galaxy1

Outputs

ID Name Description Type
MSP output #main/MSP output n/a
  • File
XYZ output #main/XYZ output n/a
  • File
[.in] output #main/[.in] output n/a
  • File
[.start] output #main/[.start] output n/a
  • File
[.xyz] output #main/[.xyz] output n/a
  • File
conformer_output #main/conformer_output n/a
  • File
optimized output #main/optimized output n/a
  • File
res output #main/res output n/a
  • File

Version History

Galaxy Workflow End-to-end EI mass spectra prediction workflow using QCxMS (latest) Created 5th Aug 2024 at 14:53 by Helge Hecht

New version starting from a table with SMILES and NAMES to generate an SDF and then run the previous workflow.


Frozen Galaxy-Workflow-End-to-end-EI-mass-spectra-prediction-workflow-using-QCxMS 1a50bdb

Version 1 (earliest) Created 3rd Jun 2024 at 14:52 by Wudmir Rojas

qcxms galaxy workflow


Frozen Version-1 0007a6a
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Additional credit

RECETOX SpecDat

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Citation
Ahmad, Z., Hecht, H., & Rojas, W. (2024). End-to-end spectra predictions: multi atoms dataset. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.897.1
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Views: 1794   Downloads: 225   Runs: 2

Created: 3rd Jun 2024 at 14:52

Last updated: 5th Aug 2024 at 15:12

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