XTDS and SPVIEW: Graphical tools for the analysis and simulation of high-resolution molecular spectra

Abstract

XTDS is a Java front-end to the different programs implementing the tensorial formalism developed in the Dijon group [see for instance: V. Boudon, J.-P. Champion, T. Gabard, M. Loëte, F. Michelot, G. Pierre, M. Rotger, Ch. Wenger, M. Rey, J. Mol. Spectrosc. 228 (2004) 620–634 ]. It allows the simulation and analysis of polyad systems for molecules of various symmetries ( T d and O h spherical tops like CH 4 and SF 6, C 2 v and C 4 v quasi-spherical tops like SO 2F 2 and SF 5Cl, D 2 h molecules like C 2H 4). SPVIEW is a multiplatform Java application that allows graphical assignment of high-resolution molecular spectra. It is possible to load, display and manipulate experimental and simulated spectra (XY ASCII format) as well as stick spectra in various formats (including HITRAN format). Lines can be assigned graphically using the mouse. Assignments can also be modified or removed. Local simulations can be performed in order, for instance, to help assignment in partly resolved line clusters. SPVIEW is also able to produce peak lists from an experimental spectrum. Both software can be freely downloaded at the URL http://icb.u-bourgogne.fr/OMR/SMA/SHTDS.