README

This is prototype software developed for predicting molecular mass from an electron ionization mass spectrum. The code in the folder "R_ShinyApplication" accompanies the manuscript: "Inferring the molecular mass of an anlayte from its electron ionization mass spectrum" by Moorthy et. al. Other folders contain re-implementations with the objective of improving the efficiecy of the preliminary implementation. The authors cannot guarantee this source code will be extended beyond testing and development. 

NOTE: This software is intended to run on Windows computers as it relies on the NIST MS PepSearch windows application. It may be used with Wine or other emulators, but this has not been tested.