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A new strategy for fast chiral screening by combining HPLC-DAD with a multivariate curve resolution-alternating least squares algorithm

Kai Chen UGent, Frederic Lynen UGent, Laure Hitzel, Melissa Hanna-Brown, Roman Szucs UGent and Patrick Sandra UGent (2013) CHROMATOGRAPHIA. 76(17-18). p.1055-1066
abstract
A strategy aimed at developing faster chiral screening approaches is proposed in this paper by mixing samples and simultaneously screening the resulting mixture of racemates. The data matrix of the mixture obtained by diode array detector or mass spectrometry is deconvoluted into resolved chromatograms and spectra through a multivariate curve resolution-alternating least squares algorithm. The individual racemates are then identified through the resolved UV spectra, and enantiomeric excess ratios can be measured via the resolved chromatograms. Two representative experiments were carried out to verify the feasibility of the strategy. A mixture containing five pairs of racemic solutes was successfully screened on Chiralcel OD column in one-fifth of the conventional analysis time. Another mixture containing 10 racemates gained nine-tenths of the original screening time on three CSPs with a predictive accuracy above 90 %.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
DAD, HPLC, Chiral screening, PERFORMANCE LIQUID-CHROMATOGRAPHY, Chemometrics, Multivariate curve resolution-alternating least squares, SUPERCRITICAL-FLUID CHROMATOGRAPHY, 2ND-ORDER CALIBRATION, MASS SPECTROMETRY, RAPID METHOD DEVELOPMENT, DRUG DISCOVERY, STATIONARY PHASES, ANALYTICAL-CHEMISTRY, PART I, SEPARATION
journal title
CHROMATOGRAPHIA
Chromatographia
volume
76
issue
17-18
pages
1055 - 1066
Web of Science type
Article
Web of Science id
000323373400001
JCR category
CHEMISTRY, ANALYTICAL
JCR impact factor
1.37 (2013)
JCR rank
49/76 (2013)
JCR quartile
3 (2013)
ISSN
0009-5893
DOI
10.1007/s10337-013-2520-9
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
4358327
handle
http://hdl.handle.net/1854/LU-4358327
date created
2014-04-09 18:08:11
date last changed
2016-12-19 15:40:03
@article{4358327,
  abstract     = {A strategy aimed at developing faster chiral screening approaches is proposed in this paper by mixing samples and simultaneously screening the resulting mixture of racemates. The data matrix of the mixture obtained by diode array detector or mass spectrometry is deconvoluted into resolved chromatograms and spectra through a multivariate curve resolution-alternating least squares algorithm. The individual racemates are then identified through the resolved UV spectra, and enantiomeric excess ratios can be measured via the resolved chromatograms. Two representative experiments were carried out to verify the feasibility of the strategy. A mixture containing five pairs of racemic solutes was successfully screened on Chiralcel OD column in one-fifth of the conventional analysis time. Another mixture containing 10 racemates gained nine-tenths of the original screening time on three CSPs with a predictive accuracy above 90 \%.},
  author       = {Chen, Kai and Lynen, Frederic and Hitzel, Laure and Hanna-Brown, Melissa and Szucs, Roman and Sandra, Patrick},
  issn         = {0009-5893},
  journal      = {CHROMATOGRAPHIA},
  keyword      = {DAD,HPLC,Chiral screening,PERFORMANCE LIQUID-CHROMATOGRAPHY,Chemometrics,Multivariate curve resolution-alternating least squares,SUPERCRITICAL-FLUID CHROMATOGRAPHY,2ND-ORDER CALIBRATION,MASS SPECTROMETRY,RAPID METHOD DEVELOPMENT,DRUG DISCOVERY,STATIONARY PHASES,ANALYTICAL-CHEMISTRY,PART I,SEPARATION},
  language     = {eng},
  number       = {17-18},
  pages        = {1055--1066},
  title        = {A new strategy for fast chiral screening by combining HPLC-DAD with a multivariate curve resolution-alternating least squares algorithm},
  url          = {http://dx.doi.org/10.1007/s10337-013-2520-9},
  volume       = {76},
  year         = {2013},
}

Chicago
Chen, Kai, Frederic Lynen, Laure Hitzel, Melissa Hanna-Brown, Roman Szucs, and Patrick Sandra. 2013. “A New Strategy for Fast Chiral Screening by Combining HPLC-DAD with a Multivariate Curve Resolution-alternating Least Squares Algorithm.” Chromatographia 76 (17-18): 1055–1066.
APA
Chen, Kai, Lynen, F., Hitzel, L., Hanna-Brown, M., Szucs, R., & Sandra, P. (2013). A new strategy for fast chiral screening by combining HPLC-DAD with a multivariate curve resolution-alternating least squares algorithm. CHROMATOGRAPHIA, 76(17-18), 1055–1066.
Vancouver
1.
Chen K, Lynen F, Hitzel L, Hanna-Brown M, Szucs R, Sandra P. A new strategy for fast chiral screening by combining HPLC-DAD with a multivariate curve resolution-alternating least squares algorithm. CHROMATOGRAPHIA. 2013;76(17-18):1055–66.
MLA
Chen, Kai, Frederic Lynen, Laure Hitzel, et al. “A New Strategy for Fast Chiral Screening by Combining HPLC-DAD with a Multivariate Curve Resolution-alternating Least Squares Algorithm.” CHROMATOGRAPHIA 76.17-18 (2013): 1055–1066. Print.