A novel fourth-order calibration method based on alternating quinquelinear decomposition algorithm for processing high performance liquid chromatography-diode array detection- kinetic-pH data of naptalam hydrolysis.

Five-way high performance liquid chromatography-diode array detection (HPLC-DAD)-kinetic-pH data were obtained by recording the kinetic evolution of HPLC-DAD signals of samples at different pH values and a new fourth-order calibration method, alternating quinquelinear decomposition (AQQLD) based on pseudo-fully stretched matrix forms of the quinquelinear model, was developed. Simulated data were analyzed to investigate the performance of AQQLD in comparison with five-way parallel factor analysis (PARAFAC). The tested results demonstrated that AQQLD has the advantage of faster convergence rate and being insensitive to the excess component number adopted in the model. Then, they have been successfully applied to investigate quantitatively the kinetics of naptalam (NAP) hydrolysis in two practical systems. Additionally, the serious chromatographic peak shifts were accurately corrected by means of chromatographic peak alignment method based on abstract subspace difference. The good recoveries of NAP were obtained in these samples by selecting the time region of chromatogram. The elution time, spectral, kinetic time and pH profiles resolved by the chemometric techniques were in good agreement with experimental observations. It demonstrates the potential for the utilization of fourth-order data for some complex systems, opening up a new approach to fourth-order data generation and subsequent fourth-order calibration.

[1]  Hai-Long Wu,et al.  MVC2: A MATLAB graphical interface toolbox for second-order multivariate calibration , 2009 .

[2]  J. A. Arancibia,et al.  Second-order advantage achieved with four-way fluorescence excitation-emission-kinetic data processed by parallel factor analysis and trilinear least-squares. Determination of methotrexate and leucovorin in human urine. , 2004, Analytical chemistry.

[3]  F. Salinas,et al.  Multicomponent determination of the pesticide naptalam and its metabolites in river water, by applying partial least squares calibration to the derivative spectrophotometric signals , 1994 .

[4]  M. Arshadi,et al.  Simultaneous determination of the pesticide naptalam and its metabolites in natural water by Fourier transform infrared spectrometry , 1999 .

[5]  Yang Li,et al.  A novel trilinear decomposition algorithm for second-order linear calibration , 2000 .

[6]  Rasmus Bro,et al.  A comparison of algorithms for fitting the PARAFAC model , 2006, Comput. Stat. Data Anal..

[7]  Yong Li,et al.  Development of a novel alternating quadrilinear decomposition algorithm for the kinetic analysis of four-way room-temperature phosphorescence data , 2014 .

[8]  R. Bro.  PARAFAC. Tutorial and applications , 1997 .

[9]  Hai-Long Wu,et al.  An alternative quadrilinear decomposition algorithm for four-way calibration with application to analysis of four-way fluorescence excitation-emission-pH data array. , 2013, Analytica chimica acta.

[10]  Ronei J. Poppi,et al.  Second- and third-order multivariate calibration: data, algorithms and applications , 2007 .

[11]  Hai-Long Wu,et al.  Alternating penalty quadrilinear decomposition algorithm for an analysis of four‐way data arrays , 2007 .

[12]  R. Bro,et al.  A new efficient method for determining the number of components in PARAFAC models , 2003 .

[13]  A. Segura‐Carretero,et al.  A facile flow-through phosphorimetric sensing device for simultaneous determination of naptalam and its metabolite 1-naphthylamine , 2004 .

[14]  Alejandro C. Olivieri,et al.  Trilinear least-squares and unfolded-PLS coupled to residual trilinearization: New chemometric tools for the analysis of four-way instrumental data , 2006 .

[15]  Hai-Long Wu,et al.  A new third‐order calibration method with application for analysis of four‐way data arrays , 2011 .

[16]  Hai-Long Wu,et al.  Alternating penalty trilinear decomposition algorithm for second‐order calibration with application to interference‐free analysis of excitation–emission matrix fluorescence data , 2005 .

[17]  Alejandro C. Olivieri,et al.  Unfolded partial least-squares with residual quadrilinearization: A new multivariate algorithm for processing five-way data achieving the second-order advantage. Application to fourth-order excitation-emission-kinetic-pH fluorescence analytical data , 2011 .

[18]  F. Salinas,et al.  Determination of 1-naphthylamine and the related pesticides, naptalam and antu, in river-water by high-performance liquid chromatography. Application to the study of the degradation processes of naptalam , 1994 .

[19]  Rasmus Bro,et al.  Recent developments in CANDECOMP/PARAFAC algorithms: a critical review , 2003 .

[20]  Florentina Cañada-Cañada,et al.  Nonlinear four-way kinetic-excitation-emission fluorescence data processed by a variant of parallel factor analysis and by a neural network model achieving the second-order advantage: malonaldehyde determination in olive oil samples. , 2008, Analytical chemistry.

[21]  Richard A. Harshman,et al.  Foundations of the PARAFAC procedure: Models and conditions for an "explanatory" multi-model factor analysis , 1970 .

[22]  R. Bro,et al.  Practical aspects of PARAFAC modeling of fluorescence excitation‐emission data , 2003 .

[23]  Hai-Long Wu,et al.  A novel chromatographic peak alignment method coupled with trilinear decomposition for three dimensional chromatographic data analysis to obtain the second-order advantage. , 2013, The Analyst.

[24]  Hai-Long Wu,et al.  Multi-way chemometric methodologies and applications: a central summary of our research work. , 2009, Analytica chimica acta.

[25]  Graciela M. Escandar,et al.  Second-order and higher-order multivariate calibration methods applied to non-multilinear data using different algorithms , 2011 .

[26]  Alejandro García-Reiriz,et al.  Multiway partial least-squares coupled to residual trilinearization: a genuine multidimensional tool for the study of third-order data. Simultaneous analysis of procaine and its metabolite p-aminobenzoic acid in equine serum. , 2007, Analytical chemistry.

[27]  Hai-Long Wu,et al.  An alternating trilinear decomposition algorithm with application to calibration of HPLC–DAD for simultaneous determination of overlapped chlorinated aromatic hydrocarbons , 1998 .

[28]  Henk A. L. Kiers,et al.  A three–step algorithm for CANDECOMP/PARAFAC analysis of large data sets with multicollinearity , 1998 .

[29]  Franco Allegrini,et al.  Analytical figures of merit for partial least-squares coupled to residual multilinearization. , 2012, Analytical chemistry.