Evaluation of the number of factors needed for residual bilinearization in BLLS and UPLS models to achieve the second-order advantage

Chemometrics and Intelligent Laboratory Systems

Volumn 100, Issue 2, 2010, Pages 99-109

  Braga, Jez Willian Batista ^a   Carneiro, Renato Lajarim ^a   Poppi, Ronei Jesus ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

BLLS; Flow injection analysis; Fluorescence; RBL; Second order multivariate calibration; UPLS

Indexed keywords

ACETYLSALICYLIC ACID; ANTHRACENE; ASCORBIC ACID; BENZO[A]PYRENE; PHENANTHRENE;

ARTICLE; CALIBRATION; CONTROLLED STUDY; DRUG DETERMINATION; FLOW INJECTION ANALYSIS; FLUORESCENCE ANALYSIS; LINEAR REGRESSION ANALYSIS; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; STATISTICAL MODEL; STUDENT T TEST;

EID: 74149086374     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2009.11.006     Document Type: Article

References (55)

1. Norgaard L., Saudland A., Wagner J., Nielsen J.P., Munck L., and Engelsen S.B. Interval partial least-squares regression (iPLS): a comparative chemometric study with an example from near infrared spectroscopy. Appl. Spectrosc. 54 (2000) 413-419
2. Valderrama P., Braga J.W.B., and Poppi R.J. Variable selection, outlier detection, and figures of merit estimation in a partial least-squares regression multivariate calibration model. A case study for the determination of quality parameters in the alcohol industry by near-infrared spectroscopy. J. Agric. Food Chem. 55 (2007) 8331-8338
3. Carneiro R.L., Braga J.W.B., Bottoli C.B.G., and Poppi R.J. Application of genetic algorithm for selection of variables for the BLLS method applied to determination of pesticides and metabolites in wine. Anal. Chim. Acta 595 (2007) 51-58
4. Walczak B., and Massart D.L. Multiple outlier detection revisited. Chemom. Intell. Lab. Syst. 41 (1998) 1-15
5. Fernández Pierna J.A., Wahl F., Noord O.E., and Massart D.L. Methods for outlier detection in prediction. Chemom. Intell. Lab. Syst. 63 (2002) 27-39
6. Gurden S.P., Westerhuis J.A., Bro R., and Smilde A.K. A comparison of multiway regression and scaling methods. Chemom. Intel. Lab. Syst. 59 (2001) 121-136
7. Martens H., Nielsen J.P., and Engelsen S.B. Light scattering and light absorbance separated by extended multiplicative signal correction. Application to near-infrared transmission analysis of powder mixtures. Anal. Chem. 75 (2003) 394-404
8. Gao R.Q., Fan S.F., Yan Y.L., and Zhao L.L. Preprocessing of near infrared spectroscopic data. Spectrosc. Spec. Anal. 24 (2004) 1563-1565
9. Andersson C.A., and Bro R. The N-way Toolbox for MATLAB. Chemom. Intell. Lab. Syst. 52 (2000) 1-4
10. Goicoechea H.C., and Olivieri A.C. MULTIVAR. A program for multivariate calibration incorporating net analyte signal calculations. Trends Anal. Chem. 19 (2000) 599-605
11. Olivieri A.C., Goicoechea H.C., and Iñón F.A. MVC1: an integrated Matlab toolbox for first-order multivariate calibration. Chemom. Intell. Lab. Syst. 73 (2004) 189-197
12. Olivieri A.C., Faber N.M., Ferré J., Boqué R., Kalivas J.H., and Mark H. Uncertainty estimation and figures of merit for multivariate calibration. Pure Appl. Chem. 78 (2006) 633-661
13. Braga J.W.B., and Poppi R.J. Figures of merit for the determination of the polymorphic purity of carbamazepine by infrared spectroscopy and multivariate calibration. J. Pharm. Sci. 96 (2004) 2124-2134
14. Laasonen M., Harmia-Pulkkinen T., Simard C., Räsänen R., and Vuorela H. Development and validation of a near-infrared method for the quantitation of caffeine in intact single tablets. Anal. Chem. 75 (2003) 754-760
15. Saurina J., Leal C., Compañó R., Granados M., Prat M.D., and Tauler R. Estimation of figures of merit using univariate statistics for quantitative second-order multivariate curve resolution. Anal. Chim. Acta 432 (2001) 241-251
16. Annual Book of ASTM Standards. E1655-05: standard practices for infrared multivariate quantitative analysis (2005), American Society for Testing and Materials International, West Conshohocken, PA
17. Near-infrared Spectrophotometer, Chapter 1119, United States Pharmacopoeia USP28NF23 (2005) 2691-2695
18. Booksh K.S., and Kowalski B.R. Theory of analytical chemistry. Anal. Chem. 66 (1994) 782A-791A
19. Faber N.M., Bro R., and Hopke P.K. Recent developments in CANDECOMP/PARAFAC algorithms: a critical review. Chemom. Intell. Lab. Syst. 65 (2003) 119-137
20. Tauler R. Multivariate curve resolution applied to second order data. Chemom. Intell. Lab. Syst. 30 (1995) 133-146
21. Linder M., and Sundberg R. Second-order calibration: bilinear least squares regression and a simple alternative. Chemom. Intell. Lab. Syst. 42 (1998) 159-178
22. Linder M., and Sundberg R. Precision of prediction in second-order calibration, with focus in bilinear regression method. J. Chemom. 16 (2002) 12-27
23. Wold S., Geladi P., Esbensem K., and Öhman J. Multi-way principal components and PLS-analysis. J. Chemom. 1 (1987) 41-56
24. Bro R. Multway calibration. Multilinear PLS. J. Chemom. 10 (1996) 47-61
25. Öhman J., Geladi P., and Wold S. Residual bilinearization. Part 1: Theory and algorithms. J. Chemom. 4 (1990) 79-90
26. Öhman J., Geladi P., and Wold S. Residual bilinearization. Part 2: Application to HPLC-diode array data and comparison with rank annihilation factor analysis. J. Chemom. 4 (1990) 135-146
27. Damiani P.C., Nepote A.J., Bearzotti M., and Olivieri A.C. A test field for the second-order advantage in bilinar least-squares and parallel factor analysis : fluorescence determination of ciprofloxacin in human urine. Anal. Chem. 76 (2004) 2798-2806
28. Marsili N.R., Lista A., Band B.S.F., Goicoechea H.C., and Olivieri A.C. Evaluation of complex spectral-pH three-way arrays by modified bilinear least-squares: determination of four different dyes in interfering systems. Analyst 130 (2005) 1291-1298
29. Braga J.W.B., Bottoli C.B.G., Jardim I.C.S.F., Goicoechea H.C., Olivieri A.C., and Poppi R.J. Determination of pesticides and metabolites in wine by high performance liquid chromatography and second-order calibration methods. J. Chromatogr. A 1148 (2007) 200-210
30. Olivieri A.C. On a versatile second-order multivariate calibration method based on partial least-squares and residual bilinearization: second-order advantage and precision properties. J. Chemom. 19 (2005) 253-265
31. Culzoni M.J., Goicoechea H.C., Pagani A.P., Cabezón M.A., and Olivieri A.C. Evaluation of partial least-squares with second-order advantage for the multi-way spectroscopic analysis of complex biological samples in the presence of analyte-background interactions. Analyst 131 (2006) 718-723
32. Lozano V.A., Ibañez G.A., and Olivieri A.C. Three-way partial least-squares/residual bilinearization study of second-order lanthanide-sensitized luminescence excitation-time decay data: analysis of benzoic acid in beverage samples. Anal. Chim. Acta 610 (2008) 186-195
33. Escandar G.M., Faber N.M., Goicoechea H.C., Muñoz de la Peña A., Olivieri A.C., and Poppi R.J. Second- and third-order multivariate calibration: data, algorithms and applications. Trends Anal. Chem. 26 (2007) 752-765
34. Olivieri A.C., Arancibia J.A., Muñoz de La Peña A., Merás I.D., and Mansilla A.E. 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. Anal. Chem. 76 (2004) 5657-5666
35. Bohoyo Gil D., Muñoz de la Peña A., Arancibia J.A., Escandar G.M., and Olivieri A.C. Second-order advantage achieved by unfolded-partial least-squares/residual bilinearization modeling of excitation-emission fluorescence data presenting inner filter effects. Anal. Chem. 78 (2006) 8051-8058
36. Arancibia J.A., Olivieri A.C., Bohoyo Gil D., Mansilla A.E., Merás I.D., and Muñoz de la Peña A. Trilinear least-squares and unfolded-PLS coupled to residual trilinearization: new chemometric tools for the analysis of four-way instrumental data. Chemom. Intell. Lab. Syst. 80 (2006) 77-86
37. Haimovich A., Orselli R., Escandar G.M., and Olivieri A.C. Spectroscopic bilinear least-squares methods exploiting the second-order advantage. Theoretical and experimental study concerning accuracy, sensitivity and prediction error. Chemom. Intell. Lab. Syst. 80 (2006) 99-108
38. Valverde R.S., García M.D.G., Galera M.M., and Goicoechea H.C. Highly collinear three-way photoinduced spectrofluorimetric data arrays modelled with bilinear least-squares: determination of tetracyclines in surface water samples. Talanta 70 (2006) 774-783
39. García-Reiriz A., Damiani P.C., and Olivieri A.C. Different strategies for the direct determination of amoxicillin in human urine by second-order multivariate analysis of kinetic-spectrophotometric data. Talanta 71 (2007) 806-815
40. Muñoz de la Peña A., Durán-Merás I., Girón A.J., and Goicoechea H.C. Evaluation of unfolded-partial least-squares coupled to residual trilinearization for four-way calibration of folic acid and methotrexate in human serum samples. Talanta 72 (2007) 1261-1268
41. Arancibia J.A., and Escandar G.M. Room-temperature excitation-emission phosphorescence matrices and second-order multivariate calibration for the simultaneous determination of pyrene and benzo[a]pyrene. Anal. Chim. Acta 584 (2007) 287-294
42. García-Reiriz A., Damiani P.C., and Olivieri A.C. Analysis of amoxicillin in human urine by photo-activated generation of fluorescence excitation-emission matrices and artificial neural networks combined with residual bilinearization. Anal. Chim. Acta 588 (2007) 192-199
43. De Zan M.M., García M.D.G., Culzoni M.J., Siano R.G., Goicoechea H.C., and Galera M.M. Solving matrix-effects exploiting the second order advantage in the resolution and determination of eight tetracycline antibiotics in effluent wastewater by modelling liquid chromatography data with multivariate curve resolution-alternating least squares and unfolded-partial least squares followed by residual bilinearization algorithms I. Effect of signal pre-treatment. J. Chromatogr. A. 1179 (2008) 106-114
44. García M.D.G., Culzoni M.J., De Zan M.M., Valverde R.S., Galera M.M., and Goicoechea H.C. Solving matrix effects exploiting the second-order advantage in the resolution and determination of eight tetracycline antibiotics in effluent wastewater by modelling liquid chromatography data with multivariate curve resolution-alternating least squares and unfolded-partial least squares followed by residual bilinearization algorithms II. Prediction and figures of merit. J. Chromatogr. A 1179 (2008) 115-124
45. García-Reiriz A., Damiani P.C., Culzoni M.J., Goicoechea H.C., and Olivieri A.C. A versatile strategy for achieving the second-order advantage when applying different artificial neural networks to non-linear second-order data: unfolded principal component analysis/residual bilinearization. Chemom. Intell. Lab. Syst. 92 (2008) 61-70
46. Cáceres M.I.R., Merás I.D., Soto N.E.O., Alba P.L.L., and Martinez L.L. Determination of anticarcinogenic and rescue therapy drugs in urine by photoinduced spectrofluorimetry using multivariate calibration: comparison of several second-order methods. Anal. Bioanal. Chem. 391 (2008) 1119-1127
47. Girón A.J., Meras I.D., Muñoz de la Peña A., Mansilla A.E., Cañada F.C., and Olivieri A.C. Photoinduced fluorimetric determination of folic acid and 5-methyltetrahydrofolic acid in serum using the kinetic evolution of the emission spectra accomplished with multivariate second-order calibration methods. Anal. Bioanal. Chem. 391 (2008) 827-835
48. Valderrama P., and Poppi R.J. Bilinear least squares (BLLS) and molecular fluorescence in the quantification of the propranolol enantiomers. Anal. Chim. Acta 623 (2008) 38-45
49. Girón A.J., Merás I.D., Mansilla A.E., Munñoz de la Penña A., Cañada F.C., and Olivieri A.C. On line photochemically induced excitation-emission-kinetic four-way data analytical application for the determination of folic acid and its two main metabolites in serum by U-PLS and N-PLS/residual trilinearization (RTL) calibration. Anal. Chim. Acta 622 (2008) 94-103
50. Díaz T.G., Cabanillas A.G., Mansilla A.E., and Soto M.D.L. Adsorptive stripping square wave voltammetry (Ad-SSWV) accomplished with second-order multivariate calibration determination of fenitrothion and its metabolites in river water samples. Anal. Chim. Acta 618 (2008) 131-139
51. Bortolato S.A., Arancibia J.A., and Escandar G.M. Chemometrics-assisted excitation/emission fluorescence spectroscopy on nylon membranes. Simultaneous determination of benzo[a]pyrene and dibenz[a,h]anthracene at parts-per-trillion levels in the presence of the remaining EPA PAH priority pollutants as interferences. Anal. Chem. 80 (2008) 8276-8286
52. Arancibia J.A., Boschetti C.E., Olivieri A.C., and Escandar G.M. Screening of oil samples on the basis of excitation-emission room-temperature phosphorescence data and multiway chemometric techniques. Introducing the second-order advantage in a classification study. Anal. Chem. 80 (2008) 2789-2798
53. Yuan J.T., Liao L.F., Xiao X.L., Hea B., and Gao S.Q. Analysis of malachite green and crystal violet in fish with bilinear model. Food Chem. 113 (2009) 1377-1383
54. Carneiro R.L., Braga J.W.B., Poppi R.J., and Tauler R. Multivariate curve resolution of pH gradient flow injection mixture analysis with correction of the Schlieren effect. Analyst 133 (2008) 774-783
55. Bortolato S.A., Arancibia J.A., Escandar G.M., and Olivieri A.C. Improvement of residual bilinearization by particle swarm optimization for achieving the second-order advantage with unfolded partial least-squares. J. Chemom. 21 (2007) 557-566