This workflow predict in-silico mass spectra using semi-empirical quantum physics method.

Associated Tutorial

This workflows is part of the tutorial Predicting EI+ mass spectra with QCxMS, available in the GTN

Features

• Includes Galaxy Workflow Tests ...

High-Performance Computing (HPC) environments are integral to quantum chemistry and computationally intense research, yet their complexity poses challenges for non-HPC experts. Navigating these environments proves challenging for researchers lacking extensive computational knowledge, hindering efficient use of domain specific research software. The prediction of mass spectra for in silico annotation is therefore inaccessible for many wet lab scientists. Our main goal is to facilitate non-experts ...