Determining Analyte Through NMR and IR Spectroscopy Software
Elijah Ballesteros ’21, Ethan Iverson ’21, Theo Perisic ’21, Luis Ramirez ’21
Advisor: Michael Gesinski, Assistant Professor of Chemistry
The software is a utility program developed to assist in the evaluation of mass, infrared, and nuclear magnetic resonance (NMR) spectra. With the utilization of JAVA software, the plots gathered from the IR, NMR, and mass spectrometers can be digitized. JAVA is essential in gathering and combining the data points that identify the unique characteristics of a molecule. The programming algorithm determines the molecular formula, functional groups and the degrees of unsaturation present in the molecule. The software code is capable of detecting the following functional groups: carboxylic acids, ketones, aldehydes, nitriles, esters, alcohols, alkanes, alkynes, and nitriles. This program becomes vital when quickly determining the chemical composition of an unknown molecule or an analyte. Determining the chemical composition of an analyte can be done by hand using the three types of spectra, however, that process is slow and inefficient. The purpose of the program created in this experiment is to efficiently and effectively process the spectra in a matter of seconds to produce the most possible constitutional isomers. Successful software will accelerate the evaluation of spectra and facilitate future research and lab experiments.