Software

PDA Viewer for Thermo Scientific Raw Files

Application, Released Feb. 2024

Python/Qt application which simplifies the analysis of Thermo Scientific UPLC Raw files. Built upon the company’s CommonCore DLLs, this program isolates the data from the PDA detector and generates publication-ready graphics.

Molecular Formula and Exact Mass Calculators

Web Application, Released Feb. 2024

Online webpages that use JavaScript to a) algorithmically recommend formulas for observed masses in high-resolution mass spectrometry and b) find the exact mass of a given molecular formula.

ChIMS: Chamber Instrument Management System

Application/Database, Released Dec. 2023

C++/Qt application which integrates various aerosol generation chamber instruments. Records time-based measurements, provides live analytical feedback, and stores result files in a collaborative MongoDB database. Interfaces with instruments via IP and RS232 serial ports.

DaltonView

Application, Released Nov. 2022

Executable application written in Python/Tk which extracts spectral information from a quantum chemical output file (currently supports Gaussian, GAMESS, & Q-Chem), produces an exportable table, and generates a manipulable spectrum.