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

(2013) CHROMATOGRAPHIA. 76(17-18). p.1055-1066
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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 %.
Keywords
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

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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.
@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},
}

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