Partial least-squares and principal component regression of multi-analyte high-performance liquid chromatography with diode-array detection

Three multivariate calibration methods, partial least-squares (PLS-1 and PLS-2) and principal component regression (PCR), were applied to the simultaneous determination of cypermethrin, fenvalerate and cis- and trans-permethrin by HPLC. Several preprocessing algorithms for pretreatment of data in chemometric approaches are discussed. Mean centering and the selection of the chromatogram region to realize the calibration were found to be advantageous.

[1]  Tormod Næs,et al.  Multivariate calibration. I. Concepts and distinctions , 1984 .

[2]  Shouzhuo Yao,et al.  Multi-component analysis in solution using piezoelectric quartz sensors , 1991 .

[3]  M. Orchard,et al.  The use of derivative and least-squares methods to analyse a polypharmaceutical product by UV spectrophotometry. , 1985, Journal of pharmaceutical and biomedical analysis.

[4]  N. Ǒi,et al.  Enantiomer separation of pyrethroid insecticides by high-performance liquid chromatography with chiral stationary phases , 1990 .

[5]  Non-Linearity Problems in NIR Spectroscopy , 1993 .

[6]  Y. Hayashi,et al.  Resolution of overlapped chromatograms by means of the kalman filter : Dimensional reduction of error covariance matrices and state estimate vectors , 1987 .

[7]  A. Savitzky,et al.  Smoothing and Differentiation of Data by Simplified Least Squares Procedures. , 1964 .

[8]  J. Coello,et al.  Kinetic spectrophotometric determination of Ga(III)-Al(III) mixtures by stopped-flow injection analysis using principal component regression. , 1993, Talanta.

[9]  J. Berridge,et al.  Sequential simplex optimization and multichannel detection in HPLC: Application to method development , 1987 .

[10]  J. A. J. Garcia,et al.  Use of Derivative Spectrophotometry in the Resolution of Overlapped Peaks in Liquid Chromatography and Its Application in the Analysis of Active Components in Insecticide Formulations , 1994 .

[11]  E. V. Thomas,et al.  Partial least-squares methods for spectral analyses. 1. Relation to other quantitative calibration methods and the extraction of qualitative information , 1988 .

[12]  Gary D. Christian,et al.  A simple and robust flow injection analysis method for determination of free acid and metal concentrations in hydrolyzable metal solutions , 1990 .

[13]  B. Kowalski,et al.  DOUBLE-INJECTION FLOW INJECTION ANALYSIS USING MULTIVARIATE CALIBRATION FOR MULTICOMPONENT ANALYSIS , 1991 .

[14]  J. Kutter,et al.  Diastereoselective and enantioselective chromatography of the pyrethroid insecticides allethrin and cypermethrin , 1992 .

[15]  T. Næs,et al.  Locally Weighted Regression in Diffuse Near-Infrared Transmittance Spectroscopy , 1992 .

[16]  A. Fell,et al.  Applications of rapid-scanning multichannel detectors in chromatography. Plenary lecture. , 1983, Journal of chromatography.

[17]  A. Espinosa-Mansilla,et al.  Simultaneous determination of pesticides by multivariate spectral analysis and derivative spectrophotometry , 1992 .

[18]  Simultaneous determination of 2-furfuraldehyde, 5-hydroxymethylfurfuraldehyde and malonaldehyde in mixtures by derivative spectrophotometry and partial least-squares analysis , 1993 .

[19]  Elimination of spectral interferences in the reaction of 2-thiobarbituric acid with malonaldehyde, 2-furfuraldehyde and 5-hydroxymethyl-2-furfuraldehyde by partial least squares multivariate calibration (PLS) , 1993 .

[20]  A. Fell,et al.  Computer-aided time domain differentiation in high-performance liquid chromatography , 1989 .

[21]  P. Campíns-Falcó,et al.  Determination of theophylline and paraxanthine in urine samples by liquid chromatography using the H-point standard additions method , 1992 .

[22]  A. G. Frenich,et al.  Determination of fenamiphos and folpet in water by time-domain differentiation of high-performance liquid chromatographic peaks , 1994 .

[23]  S. Rutan,et al.  Accuracy, precision and information of the adaptive Kalman filter in chromatography , 1993 .

[24]  P. R. Osborn,et al.  Materials Characterization Using Factor Analysis of FT-IR Spectra. Part 1: Results , 1985 .

[25]  J. Demoute.  A brief review of the environmental fate and metabolism of pyrethroids , 1989 .

[26]  David M. Haaland,et al.  Quantitative infrared analysis of borophosphosilicate films using multivariate statistical methods , 1988 .

[27]  A. Aastveit,et al.  Near-Infrared Reflectance Spectroscopy: Different Strategies for Local Calibrations in Analyses of Forage Quality , 1993 .

[28]  J. Casida,et al.  Metabolic chemistry of pyrethroid insecticides , 1980 .

[29]  Jordi Coello,et al.  Multi-component analysis of concentrated solutions by flow-injection analysis with zone sampling and partial least-squares resolution , 1992 .

[30]  Paul J. Worsfold,et al.  Partial least squares resolution of multianalyte flow injection data , 1993 .

[31]  L. E. Wangen,et al.  Determining chemical characteristics of plutonium solutions using visible spectrometry and multivariate chemometric methods , 1991 .

[32]  Steven D. Brown,et al.  Resolution of a coeluting chromatographic pair using kalman filtering , 1989 .

[33]  Tormod Næs,et al.  Multivariate calibration. II. Chemometric methods , 1984 .

[34]  Bruce R. Kowalski,et al.  Generalized rank annihilation method , 1987 .

[35]  G. Cayley,et al.  Separation of pyrethroid enantiomers by chiral high-performance liquid chromatography. , 1986, Journal of chromatography.

[36]  N. Dyson,et al.  Chromatographic Integration Methods , 1990 .

[37]  L. Munck.  Fluorescence analysis in foods , 1989 .

[38]  Shouzhuo Yao,et al.  Multi-component analysis in solution using piezoelectric quartz sensors: Part I. Determination of o-cresol and m-cresol in water , 1991 .

[39]  A. Espinosa-Mansilla,et al.  Multicomponent determination of flavour enhancers in food preparations by partial least squares and principal component regression modelling of spectrophotometric data. , 1993, The Analyst.

[40]  Gerrit Kateman,et al.  Flow-injection system with photodiode array detection and multivariate data evaluation for quantifying teniposide in blood plasma , 1990 .

[41]  L. Snyder.  A Rapid Approach to Selecting the Best Experimental Conditions for High-Speed Liquid Column Chromatography. Part I—Estimating Initial Sample Resolution and the Final Resolution Required by a Given Problem , 1972 .

[42]  J. Pingarrón,et al.  Application of partial least-squares regression to the suitability of multicomponent polarographic determination of organochlorine pesticides in emulsified medium , 1993 .

[43]  W. Lindberg,et al.  Multicomponent determinations in flow systems by partial least squares modeling , 1988 .

[44]  Bruce R. Kowalski,et al.  Tensorial calibration: I. First‐order calibration , 1988 .

[45]  Agnar Höskuldsson,et al.  Quadratic PLS regression , 1992 .

[46]  E. V. Thomas,et al.  COMPARISON OF MULTIVARIATE CALIBRATION METHODS FOR QUANTITATIVE SPECTRAL ANALYSIS , 1990 .

[47]  Multi-component principal component regression and partial least-squares analyses of overlapped chromatographic peaks , 1991 .

[48]  Joe P. Folley.  Systematic errors in the measurement of peak area and peak height for overlapping peaks , 1987 .

[49]  B. Kowalski,et al.  Infrared emission spectroscopy of liquid samples with multivariate calibration as a model for process analytical applications. , 1991, Talanta.

[50]  S. Wold.  Nonlinear partial least squares modelling II. Spline inner relation , 1992 .

[51]  I. E. Frank.  A nonlinear PLS model , 1990 .

[52]  A. Fell,et al.  Novel techniques for peak recognition and deconvolution by computer-aided photodiode array detection in high-performance liquid chromatography , 1983 .

[53]  V. Cerdà,et al.  Multicomponent Analysis of Highly Overlapped HPLC Peaks Using Multiwavelength Diode Array Detection , 1992 .

[54]  A. Garrido Frenich,et al.  Comparative Study for Determining Diuron and Chlorpyrifos at PPB Levels by First Derivative Spectra and Multivariate Calibration Methods , 1997 .

[55]  Svante Wold,et al.  Partial least-squares method for spectrofluorimetric analysis of mixtures of humic acid and lignin sulfonate , 1983 .

[56]  A. Westerberg.  Detection and resolution of overlapped peaks for an on-line computer system for gas chromatographs , 1969 .

[57]  O. Faix,et al.  Determination of Phenolic Hydroxyl Group Contents in Milled Wood Lignins by FTIR Spectroscopy Applying Partial Least-Squares (PLS) and Principal Components Regression (PCR) , 1993 .

[58]  P. R. Osborn,et al.  Materials Characterization Using Factor Analysis of FT-IR Spectra. Part 2: Mathematical and Statistical Considerations , 1985 .

[59]  A. G. Frenich,et al.  Multicomponent determination of atrazine, diuron and chlorpyrifos in groundwaters and soils by spectrophotometry using multivariate calibration , 1994 .

[60]  Determination of ascorbic acid in pharmaceutical preparations by near infrared reflectance spectroscopy. , 1993, Talanta.

[61]  Gerrit Kateman,et al.  Evaluation of curve resolution and iterative target transformation factor analysis in quantitative analysis by liquid chromatography , 1987 .

[62]  T. Næs,et al.  Locally weighted regression and scatter correction for near-infrared reflectance data , 1990 .