Interactive Loomis-Wood assignment programs

Winnewisser, Brenda P.; Reinstädtler, Jürgen; Yamada, Kōichi; Behrend, J.

doi:10.1016/0022-2852(89)90214-2

Cited by 157 publications

(74 citation statements)

References 5 publications

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“…One of the first general pattern recognition programs of this kind was the Giessen Loomis-Wood assignment program. [99,100] shows a Loomis-Wood diagram of the n 4 band of benzene. The J quantum number is shown as a function of the effective B rotational constant.…”

Section: Analysis Of the Spectramentioning

confidence: 99%

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Albert

Qüack

2007

ChemPhysChem

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The analysis of selected rovibrationally resolved infrared spectra of some relatively heavy and large polyatomic molecules is reviewed. A short historical summary of the development of high resolution interferometric Fourier transform infrared (FTIR) spectrometers is given and the possibilities of the currently most highly resolving FTIR spectrometer, which is commercially available in the Bruker IFS 125 series, are discussed. The computational tools necessary to analyse FTIR spectra are described briefly. As examples of rovibrational analysis the spectra of three selected molecules CHCl(2)F, CDBrClF, and pyridine (C(5)H(5)N) are discussed. The spectrum of CHCl(2)F, a fluorochlorohydrocarbon, is of interest for a better understanding of the chemistry of the Earth's atmosphere. CDBrClF is a chiral molecule and therefore the analysis of its rovibrational spectra provides the basis for carrying out further experiments towards the detection of molecular parity violation. The analysis of the pyridine FTIR spectra illustrates the potential of the new generation of FTIR spectrometers in the study of spectra and rovibrational dynamics of aromatic systems and molecules of potential biological interest.

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Section: Analysis Of the Spectramentioning

confidence: 99%

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Albert

Qüack

2007

ChemPhysChem

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“…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.…”

Section: Introductionmentioning

confidence: 99%

Automatic assignment and fitting of spectra with pgopher

Western

Billinghurst

2017

Phys. Chem. Chem. Phys.

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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. Full terms of use are available: http://www.bristol.ac.uk/pure/about/ebr-terms 1 Automatic assignment and fitting of spectra with PGOPHER.Colin M Western 1 , Brant E Billinghurst 2 AbstractAn initial implementation of a tool for automatic assignment of spectra within the PGOPHER program is presented, together with its application to rotational analysis of the ν11 band of cis-1,2-dichloroethene. It is based on the AUTOFIT algorithm presented by N. A. Seifert et al. (J. Mol. Spectrosc., 2015, 312, 13) but implemented in a more efficient and general way, allowing it to be applied to a much wider variety of spectra.

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“…In modern high-resolution gasphase IR spectroscopy these techniques are becoming an integral part of the necessary instrumentation. The most common technique is the Loomis-Wood technique and both Macintosh- 23 and PC-24 based programs are available.…”

Section: Computer Manipulationmentioning

confidence: 99%

Instrumentation and Methods for High‐Resolution Gas‐Phase Spectroscopy

McNaughton

2001

Handbook of Vibrational Spectroscopy

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The sections in this article are Introduction F ourier Transform Infrared Spectroscopy Optical Considerations Instrument Line Shape and Resolution Aperture and Resolution Other Optical Components Data Handling Laser Techniques Coupling of Equipment to High‐Resolution Spectrometers Signal‐to‐Noise Ratio Spectral Simplification Computer Manipulation Specialist Techniques and Instruments Sub‐ D oppler Spectroscopy Field Instruments

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Interactive Loomis-Wood assignment programs

Cited by 157 publications

References 5 publications

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

High Resolution Rovibrational Spectroscopy of Chiral and Aromatic Compounds

Automatic assignment and fitting of spectra with pgopher

Instrumentation and Methods for High‐Resolution Gas‐Phase Spectroscopy

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