SPECTROMETRY ANALYSIS AID
Collaboration with Mounika Garlapati, 2017; CONTRIBUTION: All but the database retrieval code.
Stopping to cross-reference functional groups impedes the compound identification process.
SPEKTRALLE is an application designed to enhance the workflow of chemists using spectroscopy methodologies to determine the composition of unknown substances.
I struggled with this identification process as a student and sought to streamline it.
By eliminating the need to manually cross-reference peak values, Spektralle allows chemists to spend more time thinking about structure and less time staring at tables.
HOW IT WORKS
The application accepts peak values and returns functional groups they are likely to represent.
Database underlying peak prediction