Advanced graphical software for assignments of transitions in rovibrational spectra

Automatic assignment and fitting of spectra with pgopher

“…Traditionally a trial and error approach is used based on looking for patterns in spectra and comparing and fitting to models. Computers can assist with this; one of the first such tools involves Loomis-Wood plots [1], of which there have been several implementations; see for example [2] and [3]. Genetic algorithms have also been used to automate the trial and error process associated with assignment [4], though these seem to have had relatively few applications.…”

The symmetric amino-wagging band of hydrazine: Assignment and analysis

“…Generally, the series follow a polynomial fit of third or fourth order well enough to be assigned by means of an interactive LWW program [12,13].…”

“…In the present paper the new LWW program [12] has been used for the first time for molecules with large amplitude motions (LAM). The individual rotational lines of the band previously labeled by the Loomis-Wood program from Giessen [14] have been confirmed.…”

New VISTA on ammonia in the 1.5μm region: Assignments for the ν3+2ν4 bands of 14NH3 and 15NH3 by isotopic shift labeling

“…Ground-state combination differences can be used to check trial assignments, and an advantage of the VISTA approach in this process is that by treating the two species simultaneously the number of combination difference relations that must be satisfied by a given transition assignment is effectively doubled, tightening constraints on possible assignments in the crowded spectra and enhancing the speed and reliability of line identification. This feature could add further power to a recent combined Loomis-Wood/combination-difference graphical approach for rapid spectral assignment [37].…”

“…With the D(K À l) = 0 selection rule, the upper levels belong to the l 3 + l 4 = À1 component and cannot be accessed by any other transitions. Here, to support our assignments, we used the LoomisWood approach [37,38] and plotted 12 cm À1 spectral segments above each other so that the line series of type (c) followed nearvertical curves. In Fig.…”