title: Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool.
abstract: This article presents the setup and implementation of a graphical user interface (VMS-Draw) for a virtual multifrequency spectrometer. Special attention is paid to ease of use, generality and robustness for a panel of spectroscopic techniques and quantum mechanical approaches. Depending on the kind of data to be analyzed, VMS-Draw produces different types of graphical representations, including two-dimensional or three-dimesional (3D) plots, bar charts, or heat maps. Among other integrated features, one may quote the convolution of stick spectra to obtain realistic line-shapes. It is also possible to analyze and visualize, together with the structure, the molecular orbitals and/or the vibrational motions of molecular systems thanks to 3D interactive tools. On these grounds, VMS-Draw could represent a useful additional tool for spectroscopic studies integrating measurements and computer simulations.
authors.affiliation: Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126, Pisa, Italy.
authors.forename: Daniele
authors.initials: D
authors.lastname: Licari
authors.forename: Alberto
authors.initials: A
authors.lastname: Baiardi
authors.forename: Malgorzata
authors.initials: M
authors.lastname: Biczysko
authors.forename: Franco
authors.initials: F
authors.lastname: Egidi
authors.forename: Camille
authors.initials: C
authors.lastname: Latouche
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
keywords: electronic spectroscopy; graphical user interface; vibrational spectroscopy; vibronic spectroscopy; virtual multifrequency spectrometer