DOE OSTI · code-106128
QC-GN2OMS2
Abstract
The QC-GN2OMS2 neural network was designed to predict mass spectra better than currently available approaches. Fundamentally the neural net is designed to input the structure of a molecule and collision energy value then output a spectra datafile for the end user. This software is able to make predictions orders of magnitude faster (milliseconds) than QC methods and with 50-60% greater accuracy than rules approaches.
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Overstreet, Richard, King, Ethan. 2023-05-08. QC-GN2OMS2. https://doi.org/10.11578/dc.20230508.2
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