Application of genetic algorithms in automated assignments of high-resolution spectra

Meerts, W. Leo; Schmitt, Michaël

doi:10.1080/01442350600785490

Cited by 111 publications

(79 citation statements)

References 110 publications

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“…These all follow the traditional spectroscopic method of assigning spectra, based on trial and error and informed by expert knowledge. There are alternative approaches to assignment that have been developed recently such as genetic algorithms [54] and the systematic search over many possible assignments used in the AUTOFIT program [55]. The core of both of these requires repeated related simulations, much as already implemented in PGOPHER for least squares fitting, and addition of these methods is being considered for future versions of the program.…”

Section: Discussionmentioning

confidence: 99%

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Western

2017

Journal of Quantitative Spectroscopy and Radiative Transfer

936

590

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General rightsThis document is made available in accordance with publisher policies. Please cite only the published version using the reference above. AbstractThe PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1.

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Section: Discussionmentioning

confidence: 99%

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Western

2017

Journal of Quantitative Spectroscopy and Radiative Transfer

936

590

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“…We find deviations to line positions calculated with literature values for rotational constants [27,24]. Using genetic algorithms [31,32,30] for fitting rotational constants of the 2 1 0 rovibrational bands, good agreement between the simulation and the measured spectra is achieved over a wide range of the spectrum. However, the region between 30390-30410 cm −1 had to be excluded from the simulation, which might indicate the presence of perturbations.…”

Section: Spectroscopy Of Theãmentioning

confidence: 99%

Spectroscopy of the transition of formaldehyde in the 30140–30790cm−1 range: The and rovibrational bands

Motsch

Schenk

Zeppenfeld

et al. 2008

Journal of Molecular Spectroscopy

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Room-temperature absorption spectroscopy of theÃ 1 A 2 ←X 1 A 1 transition of formaldehyde has been performed in the 30140-30790 cm −1 range allowing the identification of individual lines of the 2 1 0 4 3 0 and 2 2 0 4 1 0 rovibrational bands. Using tunable ultraviolet continuous-wave laser light, individual rotational lines are well resolved in the Doppler-broadened spectrum. Making use of genetic algorithms, the main features of the spectrum are reproduced. Spectral data is made available as Supporting Information.

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“…Hence, F f g is a measure of the extent to which a calculated spectrum overlaps with the experimental one which is maximum at the global minimum of the error surface where the solution is obtained. 22,28,29 Sizeand-shape models were used to provide search limits for the n-pentane dipolar couplings at 298.5 K in 1132 which allowed the CMA-ES to extract the fitted parameters. 19 To obtain spectral parameters at an adjacent temperature, one simply uses the previous temperature values as one of the limits (depending on whether one has gone up or down in temperature).…”

Section: Methodsmentioning

confidence: 99%

A model-free temperature-dependent conformational study of n-pentane in nematic liquid crystals

Burnell

Weber

Dong

et al. 2015

The Journal of Chemical Physics

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The proton NMR spectra of n-pentane orientationally ordered in two nematic liquid-crystal solvents are studied over a wide temperature range and analysed using covariance matrix adaptation evolutionary strategy. Since alkanes possess small electrostatic moments, their anisotropic intermolecular interactions are dominated by short-range size-and-shape effects. As we assumed for n-butane, the anisotropic energy parameters of each n-pentane conformer are taken to be proportional to those of ethane and propane, independent of temperature. The observed temperature dependence of the n-pentane dipolar couplings allows a model-free separation between conformer degrees of order and conformer probabilities, which cannot be achieved at a single temperature. In this way for n-pentane 13 anisotropic energy parameters (two for trans trans, tt, five for trans gauche, tg, and three for each of gauche + gauche + , pp, and gauche + gauche − , pm), the isotropic trans-gauche energy difference E tg and its temperature coefficient E ′ tg are obtained. The value obtained for the extra energy associated with the proximity of the two methyl groups in the gauche + gauche − conformers (the pentane effect) is sensitive to minute details of other assumptions and is thus fixed in the calculations. Conformer populations are affected by the environment. In particular, anisotropic interactions increase the trans probability in the ordered phase. C 2015 AIP Publishing LLC. [http://dx

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Application of genetic algorithms in automated assignments of high-resolution spectra

Cited by 111 publications

References 110 publications

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Spectroscopy of the transition of formaldehyde in the 30140–30790cm−1 range: The and rovibrational bands

A model-free temperature-dependent conformational study of n-pentane in nematic liquid crystals

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