QCxMS production run: Production run to obtain a QCxMS simulated mass spectrum

toolshed.g2.bx.psu.edu/repos/recetox/qcxms_production_run/qcxms_production_run/5.2.1+galaxy3

Metadata

Links

bio.tools:

EDAM Operations

Spectrum calculation

EDAM Topics

Computational chemistry

Observed Tool Versions

Within GTN tutorials

5.2.1+galaxy3

Relevant Tutorials

Metabolomics / Predicting EI+ mass spectra with QCxMS