A high speed fitting program for rotational spectroscopy

Abstract

The advent of chirped-pulse Fourier transform microwave spectroscopy has dramatically increased the acquisition rate of high-resolution data. However, this data is only useful when it can be translated into molecule-specific information, and ultimately chemical knowledge. To adapt to this high data rate regime, new data analysis tools, which do not result in commensurate increases in time, are needed. Several methods, both computational and experimental, have been developed to simplify and automate the assignment of microwave spectra, and such tools can also make microwave spectroscopy far more approachable and usable for non-experts. Computationally efficient spectral assignment is a particularly promising avenue to enable rapid and nearly exhaustive spectral identification. Towards this end, we have recently developed an efficient, high-speed program for the prediction and fitting of rotational spectra. This program is built on a simple framework that is applicable to a wide variety of molecules. We present this program, discuss its performance, and demonstrate its use in fitting broadband spectra at centimeter wavelengths.