A heuristic approach to automated molecular line assignment

An automated branch-assignment algorithm for rovibrational spectra of asymmetric-top molecules

“…This work is part of an investigation of possible computational techniques for increasing the automation level of the assignment procedures for broadband rovibrational molecular spectra [1]. Here, we present a semi-empirical algorithm for the automated assignment of a P, Q, or R branch of the rovibrational spectrum of an asymmetrictop molecule.…”

“…This leaves an exhaustive search of all reasonably possible quantum-number combinations as the only possibility to determine the values that minimize Eq. (1). This can be done by two or more nested loops running over all possible quantum numbers of the upper and lower levels of the branch transitions.…”

A new automated assign and analysing method for high-resolution rotationally resolved spectra using genetic algorithms

“…In a recent paper, Morruzi [8] presented an investigation on the feasibility of automated molecular line assignment. Dense rovibrational molecular spectra are normally assigned by strongly interactive computer methods, ranging from commercial spreadsheets to dedicated programs, like Loomis-Wood or Ritz.…”