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A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity

Elke Debie UGent, Ewoud De Gussem UGent, Rina K Dukor, Wouter Herrebout, Laurence A Nafie and Patrick Bultinck UGent (2011) CHEMPHYSCHEM. 12(8). p.1542-1549
abstract
Spectral comparison is an important part of the assignment of the absolute configuration (AC) by vibrational circular dichroism (VCD), or equally by Raman optical activity (ROA). In order to avoid bias caused by personal interpretation, numerical methods have been developed to compare measured and calculated spectra. Using a neighbourhood similarity measure, the agreement between a computed and measured VCD or ROA spectrum is expressed numerically to introduce a novel confidence level measure. This allows users of vibrational optical activity (VOA) techniques (VCD and ROA) to assess the reliability of their assignment of the AC of a compound. To that end, a database of successful AC determinations is compiled along with neighbourhood similarity values between the experimental spectrum and computed spectra for both enantiomers. For any new AC determination, the neighbourhood similarities between the experimental spectrum and the computed spectra for both enantiomers are projected on the database allowing an interpretation of the reliability of their assignment.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
configuration determination, circular dichroism, chirality, ACID, IR, ABSORPTION, THERMOCHEMISTRY, VCD, SPECTRA, Raman spectroscopy, Raman optical activity, NATURAL-PRODUCTS, CONFORMATIONAL-ANALYSIS, AB-INITIO, DENSITY-FUNCTIONAL THEORY
journal title
CHEMPHYSCHEM
ChemPhysChem
volume
12
issue
8
issue title
Jacobus van 't Hoff
pages
1542 - 1549
Web of Science type
Article
Web of Science id
000290865800018
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
3.412 (2011)
JCR rank
6/32 (2011)
JCR quartile
1 (2011)
ISSN
1439-4235
DOI
10.1002/cphc.201100050
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
1251824
handle
http://hdl.handle.net/1854/LU-1251824
date created
2011-06-03 08:35:13
date last changed
2013-09-17 10:48:33
@article{1251824,
  abstract     = {Spectral comparison is an important part of the assignment of the absolute configuration (AC) by vibrational circular dichroism (VCD), or equally by Raman optical activity (ROA). In order to avoid bias caused by personal interpretation, numerical methods have been developed to compare measured and calculated spectra. Using a neighbourhood similarity measure, the agreement between a computed and measured VCD or ROA spectrum is expressed numerically to introduce a novel confidence level measure. This allows users of vibrational optical activity (VOA) techniques (VCD and ROA) to assess the reliability of their assignment of the AC of a compound. To that end, a database of successful AC determinations is compiled along with neighbourhood similarity values between the experimental spectrum and computed spectra for both enantiomers. For any new AC determination, the neighbourhood similarities between the experimental spectrum and the computed spectra for both enantiomers are projected on the database allowing an interpretation of the reliability of their assignment.},
  author       = {Debie, Elke and De Gussem, Ewoud and Dukor, Rina K and Herrebout, Wouter and Nafie, Laurence A and Bultinck, Patrick},
  issn         = {1439-4235},
  journal      = {CHEMPHYSCHEM},
  keyword      = {configuration determination,circular dichroism,chirality,ACID,IR,ABSORPTION,THERMOCHEMISTRY,VCD,SPECTRA,Raman spectroscopy,Raman optical activity,NATURAL-PRODUCTS,CONFORMATIONAL-ANALYSIS,AB-INITIO,DENSITY-FUNCTIONAL THEORY},
  language     = {eng},
  number       = {8},
  pages        = {1542--1549},
  title        = {A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity},
  url          = {http://dx.doi.org/10.1002/cphc.201100050},
  volume       = {12},
  year         = {2011},
}

Chicago
Debie, Elke, Ewoud De Gussem, Rina K Dukor, Wouter Herrebout, Laurence A Nafie, and Patrick Bultinck. 2011. “A Confidence Level Algorithm for the Determination of Absolute Configuration Using Vibrational Circular Dichroism or Raman Optical Activity.” Chemphyschem 12 (8): 1542–1549.
APA
Debie, E., De Gussem, E., Dukor, R. K., Herrebout, W., Nafie, L. A., & Bultinck, P. (2011). A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity. CHEMPHYSCHEM, 12(8), 1542–1549.
Vancouver
1.
Debie E, De Gussem E, Dukor RK, Herrebout W, Nafie LA, Bultinck P. A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity. CHEMPHYSCHEM. 2011;12(8):1542–9.
MLA
Debie, Elke, Ewoud De Gussem, Rina K Dukor, et al. “A Confidence Level Algorithm for the Determination of Absolute Configuration Using Vibrational Circular Dichroism or Raman Optical Activity.” CHEMPHYSCHEM 12.8 (2011): 1542–1549. Print.