View in EDS

A novel computational method for comparing vibrational circular dichroism spectra

Saved in:
Bibliographic Details
Title: A novel computational method for comparing vibrational circular dichroism spectra
Authors: Shen, Jian jian.shen@sanofi-aventis.com, Zhu, Chengyue1, Reiling, Stephan1, Vaz, Roy1
Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Aug2010, Vol. 76 Issue 3/4, p418-422. 5p.
Subjects: Vibrational circular dichroism, Mathematical optimization, Chirality, Infrared spectroscopy, Pinene, Density functionals
Abstract: Abstract: A novel method, SimIR/VCD, for comparing experimental and calculated VCD (vibrational circular dichroism) spectra is developed, based on newly defined spectra similarities. With computationally optimized frequency scaling and shifting, a calculated spectrum can be easily identified to match an observed spectrum, which leads to an unbiased molecular chirality assignment. The time-consuming manual band-fitting work is greatly reduced. With (1S)-(−)-α-pinene as an example, it demonstrates that the calculated VCD similarity is correlated with VCD spectra matching quality and has enough sensitivity to identify variations in the spectra. The study also compares spectra calculated using different DFT methods and basis sets. Using this method should facilitate the spectra matching, reduce human error and provide a confidence measure in the chiral assignment using VCD spectroscopy. [Copyright &y& Elsevier]
Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 50972106
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: A novel computational method for comparing vibrational circular dichroism spectra
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Shen%2C+Jian%22">Shen, Jian</searchLink><i> jian.shen@sanofi-aventis.com</i><br /><searchLink fieldCode="AR" term="%22Zhu%2C+Chengyue%22">Zhu, Chengyue</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Reiling%2C+Stephan%22">Reiling, Stephan</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Vaz%2C+Roy%22">Vaz, Roy</searchLink><relatesTo>1</relatesTo>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Spectrochimica+Acta+Part+A%3A+Molecular+%26+Biomolecular+Spectroscopy%22">Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy</searchLink>. Aug2010, Vol. 76 Issue 3/4, p418-422. 5p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Vibrational+circular+dichroism%22">Vibrational circular dichroism</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+optimization%22">Mathematical optimization</searchLink><br /><searchLink fieldCode="DE" term="%22Chirality%22">Chirality</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+spectroscopy%22">Infrared spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Pinene%22">Pinene</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Abstract: A novel method, SimIR/VCD, for comparing experimental and calculated VCD (vibrational circular dichroism) spectra is developed, based on newly defined spectra similarities. With computationally optimized frequency scaling and shifting, a calculated spectrum can be easily identified to match an observed spectrum, which leads to an unbiased molecular chirality assignment. The time-consuming manual band-fitting work is greatly reduced. With (1S)-(−)-α-pinene as an example, it demonstrates that the calculated VCD similarity is correlated with VCD spectra matching quality and has enough sensitivity to identify variations in the spectra. The study also compares spectra calculated using different DFT methods and basis sets. Using this method should facilitate the spectra matching, reduce human error and provide a confidence measure in the chiral assignment using VCD spectroscopy. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=50972106
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.saa.2010.04.014
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 5
        StartPage: 418
    Subjects:
      – SubjectFull: Vibrational circular dichroism
        Type: general
      – SubjectFull: Mathematical optimization
        Type: general
      – SubjectFull: Chirality
        Type: general
      – SubjectFull: Infrared spectroscopy
        Type: general
      – SubjectFull: Pinene
        Type: general
      – SubjectFull: Density functionals
        Type: general
    Titles:
      – TitleFull: A novel computational method for comparing vibrational circular dichroism spectra
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Shen, Jian
      – PersonEntity:
          Name:
            NameFull: Zhu, Chengyue
      – PersonEntity:
          Name:
            NameFull: Reiling, Stephan
      – PersonEntity:
          Name:
            NameFull: Vaz, Roy
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 08
              Text: Aug2010
              Type: published
              Y: 2010
          Identifiers:
            – Type: issn-print
              Value: 13861425
          Numbering:
            – Type: volume
              Value: 76
            – Type: issue
              Value: 3/4
          Titles:
            – TitleFull: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
              Type: main
ResultId 1