SpectroIBIS: Automated Data Processing for Multiconformer Quantum Chemical Spectroscopic Calculations

Quantum chemical spectroscopic calculations have grown
increasingly
popular in natural products research for aiding the elucidation of
chemical structures, especially their stereochemical configurations.
These calculations have become faster with modern computational speeds,
but subsequent data handling, inspection, and presentation remain
key bottlenecks for many researchers. In this article, we introduce
the SpectroIBIS computer program as a user-friendly tool to automate
tedious tasks commonly encountered in this workflow. Through a simple
graphical user interface, researchers can drag and drop Gaussian or
ORCA output files to produce Boltzmann-averaged ECD, VCD, UV–vis
and IR data, optical rotations, and/or 1H and 13C NMR chemical shifts in seconds. Also produced are formatted, publication-quality
supplementary data tables containing conformer energies and atomic
coordinates, saved to a DOCX file compatible with Microsoft Word and
LibreOffice. Importantly, SpectroIBIS can assist researchers in finding
common calculation issues by automatically checking for redundant
conformers and imaginary frequencies. Additional useful features include
recognition of conformer energy recalculations at a higher theory
level, and automated generation of input files for quantum chemistry
programs with optional exclusion of high-energy conformers. Lastly,
we demonstrate the applicability of SpectroIBIS with spectroscopic
calculations for five natural products. SpectroIBIS is open-source
software available as a free desktop application (https://github.com/bbulcock/SpectroIBIS).