This repository contains code associated with the manuscript "Deep Neural Networks for Classification of LC-MS Spectral Peaks" which has been accepted for publication in Analytical Chemistry DOI: 10.1021/acs.analchem.9b02983.
All files included herein are covered under the Copyright language included in LICENSE.txt.
The file WorkFlow.md provides guidance on using the scripts.
For training the neural net model from scratch using the data sets that we used, first download the datasets from https://doi.org/doi:10.25345/C5FD2F. Then use the script EDML_deep_learning2.py.