End-to-end EI+ mass spectra prediction workflow using QCxMS

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](https://training.galaxyproject.org/training-material/topics/metabolomics/tutorials/qcxms-predictions/tutorial.html), available in the [GTN](https://training.galaxyproject.org) ## Features * Includes [Galaxy Workflow Tests](https://training.galaxyproject.org/training-material/faqs/gtn/workflow_run_test.html) * Includes a [Galaxy Workflow Report](https://training.galaxyproject.org/training-material/faqs/galaxy/workflows_report_view.html) * Uses [Galaxy Workflow Comments](https://training.galaxyproject.org/training-material/faqs/galaxy/workflows_comments.html) ## Thanks to... **Workflow Author(s)**: RECETOX SpecDat **Tutorial Author(s)**: [Julia Jakiela](https://training.galaxyproject.org/training-material/hall-of-fame/wee-snufkin/), [Helge Hecht](https://training.galaxyproject.org/training-material/hall-of-fame/hechth/) [](https://training.galaxyproject.org/training-material/)

License

https://spdx.org/licenses/MIT

Contents

• End-to-end EI+ mass spectra prediction workflow using QCxMS
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