Classification of structurally related commercial contrast media by near infrared spectroscopy

De Beer, 2009, Importance of using complementary process analyzers for the process monitoring, analysis, and understanding of freeze drying, Anal. Chem., 81, 7639, 10.1021/ac9010414 2004, PAT – a framework for innovative pharmaceutical development, manufacturing and quality assurance Undey, 2011, 127 Miwa, 2009, A method for predicting the amount of water required for wet granulation using NIR, Int. J. Pharm., 376, 41, 10.1016/j.ijpharm.2009.04.013 Blanco, 2006, A process analytical technology approach based on near infrared spectroscopy: tablet hardness, content uniformity, and dissolution test measurements of intact tablets, Anal. Chim. Acta, 557, 353, 10.1016/j.aca.2005.09.070 Mantanus, 2011, Near infrared and Raman spectroscopy as Process Analytical Technology tools for the manufacturing of silicone-based drug reservoirs, Anal. Chim. Acta, 699, 96, 10.1016/j.aca.2011.05.006 Candolfi, 1999, Identification of pharmaceutical excipients using NIR spectroscopy and SIMCA, J. Pharm. Biomed. Anal., 19, 923, 10.1016/S0731-7085(98)00234-9 De Beer, 2008, Raman spectroscopy as a process analytical technology (PAT) tool for the in-line monitoring and understanding of a powder blending process, J. Pharm. Biomed. Anal., 48, 772, 10.1016/j.jpba.2008.07.023 Lundstedt-Enkel, 2006, Different multivariate approaches to material discovery, process development, PAT and environmental process monitoring, Chemom. Intell. Lab. Syst., 84, 201, 10.1016/j.chemolab.2006.05.013 Andersson, 2005, NIR spectroscopy on moving solids using a scanning grating spectrometer—impact on multivariate process analysis, Chemom. Intell. Lab. Syst., 75, 1, 10.1016/j.chemolab.2003.10.007 Rajalahti, 2011, Multivariate data analysis in pharmaceutics: a tutorial review, Int. J. Pharm., 417, 280, 10.1016/j.ijpharm.2011.02.019 Pérez, 2009, Calculation of the reliability of classification in discriminant partial least-squares binary classification, Chemom. Intell. Lab. Syst., 95, 122, 10.1016/j.chemolab.2008.09.005 Leardi, 2004, Sequential application of backward interval partial least squares and genetic algorithms for the selection of relevant spectral regions, J. Chemom., 18, 486, 10.1002/cem.893 Nørgaard, 2000, Interval partial least-squares regression (iPLS): a comparative chemometric study with an example from near-infrared spectroscopy, Appl. Spectrosc., 54, 413, 10.1366/0003702001949500 Jiang, 2002, Wavelength interval selection in multicomponent spectral analysis by moving window partial least-squares regression with applications to mid-infrared and near-infrared spectroscopic data, Anal. Chem., 74, 3555, 10.1021/ac011177u Yip, 2012, Strategies for multivariate modeling of moisture content in freeze-dried mannitol-containing products by near-infrared spectroscopy, J. Pharm. Biomed. Anal., 70, 202, 10.1016/j.jpba.2012.06.043 The Unscrambler Appendices: Method References, CAMO Process AS. Wistrand, 2010, GE-145, a new low-osmolar dimeric radiographic contrast medium, Acta Radiol., 51, 1014, 10.3109/02841851.2010.509739 Chalmers, 1999, Comparison of iodixanol and iohexol in renal impairment, Br. J. Radiol., 72, 701, 10.1259/bjr.72.859.10624328 Hill, 1994, Iodixanol, a new isosmotic nonionic contrast agent compared with iohexol in cardiac angiography, Am. J. Cardiol., 74, 57, 10.1016/0002-9149(94)90492-8 Pannu, 2005, Optimal contrast agents for vascular imaging on computed tomography: iodixanol versus iohexol, Acad. Radiol., 12, 576, 10.1016/j.acra.2005.01.015 Andre, 2003, Multivariate analysis and classification of the chemical quality of 7-aminocephalosporanic acid using near-infrared reflectance spectroscopy, Anal. Chem., 75, 3460, 10.1021/ac026393x Xiaobo, 2010, Variables selection methods in near-infrared spectroscopy, Anal. Chim. Acta, 667, 14, 10.1016/j.aca.2010.03.048 Kjeldahl, 2010, Some common misunderstandings in chemometrics, J. Chemom., 24, 558, 10.1002/cem.1346 Fawcett, 2006, An introduction to ROC analysis, Pattern Recogn. Lett., 27, 861, 10.1016/j.patrec.2005.10.010 Berrueta, 2007, Supervised pattern recognition in food analysis, J. Chromatogr. A, 1158, 196, 10.1016/j.chroma.2007.05.024 Bossart, 2003, Principal components analysis as a tool for identity control using near-infrared spectroscopy, J. Mol. Struct., 661–662, 319, 10.1016/j.molstruc.2003.06.002 Strachan, 2007, Raman spectroscopy for quantitative analysis of pharmaceutical solids, J. Pharm. Pharmacol., 59, 179, 10.1211/jpp.59.2.0005 Balabin, 2011, Variable selection in near-infrared spectroscopy: benchmarking of feature selection methods on biodiesel data, Anal. Chim. Acta, 692, 63, 10.1016/j.aca.2011.03.006 Nadler, 2005, The prediction error in CLS and PLS: the importance of feature selection prior to multivariate calibration, J. Chemom., 19, 107, 10.1002/cem.915 Mehmood, 2012, A review of variable selection methods in partial least squares regression, Chemom. Intell. Lab. Syst., 118, 62, 10.1016/j.chemolab.2012.07.010 Du, 2004, Spectral regions selection to improve prediction ability of PLS models by changeable size moving window partial least squares and searching combination moving window partial least squares, Anal. Chim. Acta, 501, 183, 10.1016/j.aca.2003.09.041 Borin, 2005, Application of mid infrared spectroscopy and iPLS for the quantification of contaminants in lubricating oil, Vib. Spectrosc., 37, 27, 10.1016/j.vibspec.2004.05.003 Andersen, 2010, Variable selection in regression—a tutorial, J. Chemom., 24, 728, 10.1002/cem.1360 Zou, 2007, Selection of the efficient wavelength regions in FT-NIR spectroscopy for determination of SSC of ‘Fuji’ apple based on BiPLS and FiPLS models, Vib. Spectrosc., 44, 220, 10.1016/j.vibspec.2006.11.005 Balabin, 2011, Near-infrared (NIR) spectroscopy for motor oil classification: from discriminant analysis to support vector machines, Microchem. J., 98, 121, 10.1016/j.microc.2010.12.007 Liu, 2009, Application of visible/near infrared spectroscopy and chemometric calibrations for variety discrimination of instant milk teas, J. Food Eng., 93, 127, 10.1016/j.jfoodeng.2009.01.004 Amendolia, 2003, A comparative study of K-nearest neighbour, support vector machine and multi-layer perceptron for thalassemia screening, Chemom. Intell. Lab. Syst., 69, 13, 10.1016/S0169-7439(03)00094-7 Esbensen, 2002 Zadrozny, 2001, Reducing multiclass to binary by coupling probability estimates, Adv. Neural Inf. Process. Syst. Hastie, 1997, Classification by pairwise coupling, Adv. Neural Inf. Process. Syst. Friedman, 1996