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Articles

Robust multivariate diagnostics for PLSR and application on high dimensional spectrally overlapped drug systems

ORCID Icon, ORCID Icon, , ORCID Icon & ORCID Icon
Pages 966-984 | Received 17 Jun 2018, Accepted 28 Jan 2019, Published online: 10 Feb 2019

References

  • Gergov G, Alin A, Doychinova M, et al. Assessment of different pls algorithms for quantification of three spectrally overlapping drugs. Bulgarian Chem Commun. 2017;49:410–421.
  • Damiani P, Escandar G, Olivieri A, et al. Multivariate calibration: a powerful tool in pharmaceutical analysis. Curr Pharm Anal. 2005;1:145–154. doi: 10.2174/1573412054022725
  • Khoshayand M, Abdollahi H, Shariatpanahi M, et al. Simultaneous spectrophotometric determination of paracetamol, ibuprofen and caffeine in pharmaceuticals by chemometric methods. Spectrochimica Acta Part A. 2008;70:491–499. doi: 10.1016/j.saa.2007.07.033
  • Escandar G, Damiani P, Goicoechea H, et al. A review of multivariate calibration methods applied to biomedical analysis. Microchem J. 2006;82:29–42. doi: 10.1016/j.microc.2005.07.001
  • Goicoechea H, Olivieri A. Wavelength selection by net analyte signals calculated with multivariate factor-based hybrid linear analysis (hla), A theoretical and experimental comparison with partial least-squares (pls). Analyst. 1999;124:725–731. doi: 10.1039/a900325h
  • Aktas AH, Kitis F. Spectrophotometric simultaneous determination of caffeine and paracetemol in commercial pharmaceutical by principal component regression, partial least squares and artificial neural networks chemometric methods. Croatica Chem Acta. 2014;87:69–74. doi: 10.5562/cca2214
  • Ferraro M, Castellano P, Kaufman T. Chemometrics assisted simultaneous determination of atenolol and chlorthalidone in synthetic binary mixtures and pharmaceutical dosage forms. Anal Bioanal Chem. 2003;377:1159–1164. doi: 10.1007/s00216-003-2185-6
  • Bhaskar R, Bhaskar R, Sagar M, et al. Simultaneous determination of verapomil hydrochloride and gliclazide in synthetic binary mixtures and combined tablet preparation by chemometric-assisted spectroscopy. J Analytical Sci Methods Instrument. 2012;2:161–166.
  • Mahsen A, Badawey A, Shehat M, et al. Development and validation of smart spectrophotometric–chemometric methods for the simultaneous determination of chlorpheniramine maleate and etilafrine hydrochloride in bulk powder and in dosage form combinations. Int J Pharm Pharmaceut Sci. 2014;6:595–603.
  • Elkady E. Simultaneous spectrophotometric determination of diclofenac potassium and methocarbamol in binary mixture using chemometric techniques and artificial neural networks. Drug Test Analysis. 2011;3:228–233. doi: 10.1002/dta.216
  • DeLuca M, Oliverio F, Ioele G, et al. Multivariate calibration techniques applied to derivative spectroscopy data for the analysis of pharmaceutical mixtures. Chemometr Intell Lab Syst. 2009;96:14–21. doi: 10.1016/j.chemolab.2008.10.009
  • Palabiyik I, Onur F. Simultaneous spectrophotometric determination of ezetimibe and simvastatin in pharmaceutical preparations using chemometric techniques. Quim Nova. 2008;31:1121–1124.
  • Dinc E, Kanbur M, Baleanu D. Simultaneous spectrophotometric determination of chlorotetracycline and benzocaine in bolus by chemometric methods. Revis Chim. 2007;58:195–198.
  • DeJong SSIMPLS. An alternative approach to partial least squares regression. Chemometr Intell Lab Syst. 1993;18:251–263. doi: 10.1016/0169-7439(93)85002-X
  • Rousseeuw P, Van Zomeren B. Unmasking multivariate outliers and leverage points. J Amer Stat Assoc. 1990;85:633–639. doi: 10.1080/01621459.1990.10474920
  • Liang Y, Kvalheim O. Robust methods for multivariate analysis-a tutorial review. Chemometr Intell Lab Syst. 1996;32:1–10. doi: 10.1016/0169-7439(95)00006-2
  • Singh A. Tutorial: outliers and robust procedures in some chemometric applications. Chemometr Intell Lab Syst. 1996;33:175–100. doi: 10.1016/0169-7439(95)00087-9
  • Daszykowski M, Kaczmorek K, Vander Heyden Y, et al. Robust statistics in data analysis: a review of basic concepts. Chemometr Intell Lab Syst. 2007;85:203–219. doi: 10.1016/j.chemolab.2006.06.016
  • Hubert M, Branden K. Robust methods for partial least squares regression. J Chemom. 2003;17:537–549. doi: 10.1002/cem.822
  • Serrneels S, Croux C, Filzmoser P, et al. Partial robust M-regression. Chemometr Intell Lab Syst. 2005;79:55–64. doi: 10.1016/j.chemolab.2005.04.007
  • Alin A, Agostinelli C. Robust iteratively reweighted SIMPLS. J Chemom. 2017;31(3):e2881. doi: 10.1002/cem.2881
  • Fernández Pierna J, Wahl F, de Noord O, et al. Methods for outlier detection in prediction. Chemometr Intell Lab Syst. 2002;63:27–39. doi: 10.1016/S0169-7439(02)00034-5
  • Fernández Pierna J, Jin L, Daszykowski M, et al. A methodology to detect outliers/inliers in prediction with pls. Chemometr Intell Lab Syst. 2003;68:17–28. doi: 10.1016/S0169-7439(03)00084-4
  • Lletí R, Meléndez E, Ortiz M, et al. Outliers in partial least squares regression: application to calibration of wine grade with mean infrared data. Anal. Chim. Acta. 2005;544:60–70. doi: 10.1016/j.aca.2005.03.075
  • Liu Z, Cai W, Shao X. Outlier detection in near infrared spectroscopic analysis by using Monte Carlo cross-validation. Science China B Chemistry. 2008;51(8):751–759. doi: 10.1007/s11426-008-0080-x
  • Bao X, Dai L. Partial least with outlier detection in spectral analysis: a tool to predict gasoline properties. Fuel. 2009;88:1216–1222. doi: 10.1016/j.fuel.2008.11.025
  • Peng J, Peng S, Hu Y. Partial least squares and random sample consensus in outlier detection. Anal. Chim. Acta. 2012;719:24–29. doi: 10.1016/j.aca.2011.12.058
  • Jóźwiak-Bebenista M, Nowak J. Paracetamol: mechanism of action, applications and safety concern. Acta Pol Pharm. 2014;71:11–23.
  • Cappelletti S, Daria P, Sani G, et al. Caffeine: cognitive and physical performance enhancer or psychoactive drug? Current Neuropharmacol. 2015;13:71–88. doi: 10.2174/1570159X13666141210215655
  • Nuangchamnong N, Niebyl J. Doxylamine succinate-pyridoxine hydrochloride(diclegis) for the management of nausea and vomiting in pregnancy: an overview. Int J Women Health. 2014;6:401–409.
  • Mirza A, Siddiqui F. New, simple and validated uv-spectrophotometric methods for the estimation of pyridoxine hydrochloride in bulk and formulation. Bulgarian Chem Commun. 2015;47:131–134.
  • R Core Team. R: A language and environment for statistical computing. Vienna, Austria: R Foundation for Statistical Computing; 2016.
  • De Maesschalck R, Estienne F, Verdu-Andres J, et al. The development of calibration models for spectroscopic data using principal component regression. Int J Chem. 1999;2(19):00–00.
  • Cook R. Detection of influential observations in linear regression. Technometrics. 1977;19:15–18.
  • Cook R, Weisburg S. Residuals and influence in regression. New York: Chapman and Hall; 1982.
  • Osborne B, Fearn T, Miller A, et al. Application of near infrared reflectance spectroscopy to the compositional analysis of biscuits and biscuit dough. J Amer Stat Assoc. 1990;85:633–639. doi: 10.1080/01621459.1990.10474920
  • Wicker J, Bozdogan H. A novel mixture-model cluster analysis with genetic em algorithm and information complexity as the fitness function. Proceedings of 10th IFCs – 2006 Conference on Data Science and Classification; July; 2006 Ljubljana, Slovenia.
  • Akaike H. Information theory and an extension of the maximum likelihood principle. In: Petrov B, Csaki F, editors. Proceedings of the Second International Symposium on Information Theory; 1973 Tsahkadsor, Armenia, U. S. S. R.
  • Bozdogan H. Model selection and Akaike's information criterion (aic): the general theory and its analytical extensions. Psychometrika. 1987;52:345–370. doi: 10.1007/BF02294361
  • Bozdogan H. On the information-based measure of covariance complexity and its application to the evaluation of multivariate models. Commun Stat Theory Methods. 1990;19(1):221–278. doi: 10.1080/03610929008830199
  • Bozdogan H, Haughton D. Informational complexity criteria for regresssion models. Comput Stat Data Anal. 1998;28:51–76. doi: 10.1016/S0167-9473(98)00025-5

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