CrossRef enabled

PAC Archives

Archive →

Pure Appl. Chem., 2006, Vol. 78, No. 3, pp. 633-661

http://dx.doi.org/10.1351/pac200678030633

ANALYTICAL CHEMISTRY DIVISION

Uncertainty estimation and figures of merit for multivariate calibration (IUPAC Technical Report)

Alejandro C. Olivieri1*, Nicolaas M. Faber2, Joan Ferré3, Ricard Boqué3, John H. Kalivas4 and Howard Mark5

1 Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario S2002LRK, Argentina
2 Chemometry Consultancy, Rubensstraat 7, 6717 VD Ede, The Netherlands
3 Department of Analytical and Organic Chemistry, Rovira i Virgili University, 43007 Tarragona, Spain
4 Department of Chemistry, Idaho State University, Pocatello, ID 83209, USA
5 Mark Electronics, 69 Jamie Court, Suffern, NY 10901, USA

CrossRef Cited-by theme picture

CrossRef Cited-by Linking

  • Escandar Graciela M., Goicoechea Héctor C., Muñoz de la Peña Arsenio, Olivieri Alejandro C.: Second- and higher-order data generation and calibration: A tutorial. Analytica Chimica Acta 2014, 806, 8. <http://dx.doi.org/10.1016/j.aca.2013.11.009>
  • Calimag-Williams Korina, Knobel Gaston, Goicoechea H.C., Campiglia A.D.: Achieving second order advantage with multi-way partial least squares and residual bi-linearization with total synchronous fluorescence data of monohydroxy–polycyclic aromatic hydrocarbons in urine samples. Analytica Chimica Acta 2014, 811, 60. <http://dx.doi.org/10.1016/j.aca.2013.12.004>
  • Pieters Sigrid, Roger Jean-Michel, De Beer Thomas, D‘Hondt Matthias, De Spiegeleer Bart, Heyden Yvan Vander: Raman model development for the protein conformational state classification in different freeze-dried formulations. Analytica Chimica Acta 2014. <http://dx.doi.org/10.1016/j.aca.2014.03.027>
  • Filgueiras Paulo R., Sad Cristina M.S., Loureiro Alexandre R., Santos Maria F.P., Castro Eustáquio V.R., Dias Júlio C.M., Poppi Ronei J.: Determination of API gravity, kinematic viscosity and water content in petroleum by ATR-FTIR spectroscopy and multivariate calibration. Fuel 2014, 116, 123. <http://dx.doi.org/10.1016/j.fuel.2013.07.122>
  • Chen Huazhou, Ai Wu, Feng Quanxi, Jia Zhen, Song Qiqing: FT-NIR spectroscopy and Whittaker smoother applied to joint analysis of duel-components for corn. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2014, 118, 752. <http://dx.doi.org/10.1016/j.saa.2013.09.065>
  • Marwada Kuldip R., Patel Jigar B., Patel Nisarg S., Patel Bhargav D., Borkhatariya Dharnant V., Patel Archita J.: Ultraviolet spectrophotometry (dual wavelength and chemometric) and high performance liquid chromatography for simultaneous estimation of meropenem and sulbactam sodium in pharmaceutical dosage form. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2014, 124, 292. <http://dx.doi.org/10.1016/j.saa.2014.01.008>
  • Piantavini Mário S., Pontes Flávia L.D., Uber Caroline P., Stremel Dile P., Sena Marcelo M., Pontarolo Roberto: Chemometric quality inspection control of pyrantel pamoate, febantel and praziquantel in veterinary tablets by mid infrared spectroscopy. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2014, 125, 396. <http://dx.doi.org/10.1016/j.saa.2014.01.078>
  • de Oliveira Rodrigo Rocha, de Lima Kássio Michell Gomes, Tauler Romà, de Juan Anna: Application of correlation constrained multivariate curve resolution alternating least-squares methods for determination of compounds of interest in biodiesel blends using NIR and UV–visible spectroscopic data. Talanta 2014, 125, 233. <http://dx.doi.org/10.1016/j.talanta.2014.02.073>
  • Olivieri Alejandro C.: Analytical Figures of Merit: From Univariate to Multiway Calibration. Chem. Rev. 2014, 140319090812001. <http://dx.doi.org/10.1021/cr400455s>
  • Schenone Agustina V., Culzoni María J., Campiglia Andres D., Goicoechea Héctor C.: Total synchronous fluorescence spectroscopic data modeled with first- and second-order algorithms for the determination of doxorubicin in human plasma. Anal Bioanal Chem 2013, 405, 8515. <http://dx.doi.org/10.1007/s00216-013-7261-y>
  • Quiroz Waldo, Olivares Carla, Merino Cristian, Bravo Manuel: The urgent need for figures of merit in order to evaluate the performance of teaching and learning methodologies: constructive criticism from a scientific metrological discipline. Qual Quant 2013, 47, 367. <http://dx.doi.org/10.1007/s11135-011-9523-0>
  • Botelho Bruno G., Mendes Bruna A. P., Sena Marcelo M.: Development and Analytical Validation of Robust Near-Infrared Multivariate Calibration Models for the Quality Inspection Control of Mozzarella Cheese. Food Anal. Methods 2013, 6, 881. <http://dx.doi.org/10.1007/s12161-012-9498-z>
  • Rambo M.K.D., Amorim E.P., Ferreira M.M.C.: Potential of visible-near infrared spectroscopy combined with chemometrics for analysis of some constituents of coffee and banana residues. Analytica Chimica Acta 2013, 775, 41. <http://dx.doi.org/10.1016/j.aca.2013.03.015>
  • Finta Csaba, Teppola Pekka, Juuti Mikko, Toivanen Pekka: Feasibility of parallel algorithms and graphics processing unit acceleration in chemical imaging. Chemometrics and Intelligent Laboratory Systems 2013, 127, 132. <http://dx.doi.org/10.1016/j.chemolab.2013.06.015>
  • Inácio Maria Raquel Cavalcanti, de Lima Kássio Michell Gomes, Lopes Valquiria Garcia, Pessoa José Dalton Cruz, de Almeida Teixeira Gustavo Henrique: Total anthocyanin content determination in intact açaí (Euterpe oleracea Mart.) and palmitero-juçara (Euterpe edulis Mart.) fruit using near infrared spectroscopy (NIR) and multivariate calibration. Food Chemistry 2013, 136, 1160. <http://dx.doi.org/10.1016/j.foodchem.2012.09.046>
  • Páscoa Ricardo N.M.J., Magalhães Luís M., Lopes João A.: FT-NIR spectroscopy as a tool for valorization of spent coffee grounds: Application to assessment of antioxidant properties. Food Research International 2013, 51, 579. <http://dx.doi.org/10.1016/j.foodres.2013.01.035>
  • de Almeida Mariana R., Correa Deleon N., Rocha Werickson F.C., Scafi Francisco J.O., Poppi Ronei J.: Discrimination between authentic and counterfeit banknotes using Raman spectroscopy and PLS-DA with uncertainty estimation. Microchemical Journal 2013, 109, 170. <http://dx.doi.org/10.1016/j.microc.2012.03.006>
  • Ferreira Marcus H., Braga Jez W.B., Sena Marcelo M.: Development and validation of a chemometric method for direct determination of hydrochlorothiazide in pharmaceutical samples by diffuse reflectance near infrared spectroscopy. Microchemical Journal 2013, 109, 158. <http://dx.doi.org/10.1016/j.microc.2012.03.008>
  • Rodríguez María Celeste, Sánchez Germán Hugo, Sobrero María Silvina, Schenone Agustina Violeta, Marsili Nilda Raquel: Determination of mycotoxins (aflatoxins and ochratoxin A) using fluorescence emission-excitation matrices and multivariate calibration. Microchemical Journal 2013, 110, 480. <http://dx.doi.org/10.1016/j.microc.2013.05.019>
  • Hernandez Silvia R., Kergaravat Silvina V., Pividori Maria Isabel: Enzymatic electrochemical detection coupled to multivariate calibration for the determination of phenolic compounds in environmental samples. Talanta 2013, 106, 399. <http://dx.doi.org/10.1016/j.talanta.2013.01.024>
  • Schenone Agustina V., Culzoni María J., Martínez Galera María, Goicoechea Héctor C.: Second-order advantage achieved by modeling excitation–emission fluorescence matrices affected by inner filter effects using a strategy which combines standardization and calibration: Reducing experimental and increasing analytical sensitivity. Talanta 2013, 109, 107. <http://dx.doi.org/10.1016/j.talanta.2013.01.063>
  • Hatanaka Rafael Rodrigues, Sequinel Rodrigo, Gualtieri Carlos Eduardo, Tercini Antônio Carlos Bergamaschi, Flumignan Danilo Luiz, de Oliveira José Eduardo: Development and validation of an environmentally friendly attenuated total reflectance in the mid-infrared region method for the determination of ethanol content in used engine lubrication oil. Talanta 2013, 109, 191. <http://dx.doi.org/10.1016/j.talanta.2013.02.047>
  • Andrade J. M., Carballo-Paradelo S., Terán-Baamonde J., Carlosena A., Soto-Ferreiro R. M., Prada-Rodríguez D.: Multivariate calibration to implement green ETAAS methods when analysing Cu in lubricating oils. Anal. Methods 2013, 5, 4039. <http://dx.doi.org/10.1039/c3ay40410b>
  • Andrade J. M., Carballo-Paradelo S., Terán-Baamonde J., Carlosena A., Soto-Ferreiro R. M., Prada-Rodríguez D.: Evaluation of analytical figures of merit when multivariate calibration is employed in atomic spectrometry. J. Anal. At. Spectrom. 2013, 28, 1911. <http://dx.doi.org/10.1039/c3ja50051a>
  • Knob Radim, Maier Vítězslav, Petr Jan, Ranc Václav, Ševčík Juraj: On-line preconcentration of perfluorooctanoic acid and perfluorooctanesulfonic acid by nonaqueous capillary electrophoresis. ELECTROPHORESIS 2012, 33, 2159. <http://dx.doi.org/10.1002/elps.201100665>
  • Chen Da, Grant Edward: Evaluating the validity of spectral calibration models for quantitative analysis following signal preprocessing. Anal Bioanal Chem 2012, 404, 2317. <http://dx.doi.org/10.1007/s00216-012-6364-1>
  • Prado Alexandre G. S., Andrade Rômulo D. A., Braga Jez W. B., Suarez Paulo A. Z.: Thermal diesel-like analysis. J Therm Anal Calorim 2012, 110, 865. <http://dx.doi.org/10.1007/s10973-011-1862-5>
  • Palermo Ryanne N., Short Steven M., Anderson Carl A., Tian Hung, Drennen James K.: Determination of Figures of Merit for Near-Infrared, Raman and Powder X-ray Diffraction by Net Analyte Signal Analysis for a Compacted Amorphous Dispersion with Spiked Crystallinity. J Pharm Innovation 2012. <http://dx.doi.org/10.1007/s12247-012-9127-9>
  • Kumar Keshav, Mishra Ashok Kumar: Application of parallel factor analysis to total synchronous fluorescence spectrum of dilute multifluorophoric solutions: Addressing the issue of lack of trilinearity in total synchronous fluorescence data set. Analytica Chimica Acta 2012, 755, 37. <http://dx.doi.org/10.1016/j.aca.2012.10.024>
  • Olivieri Alejandro C., Wu Hai-Long, Yu Ru-Qin: MVC3: A MATLAB graphical interface toolbox for third-order multivariate calibration. Chemometrics and Intelligent Laboratory Systems 2012, 116, 9. <http://dx.doi.org/10.1016/j.chemolab.2012.03.018>
  • Grisales Jaiver Osorio, Arancibia Juan A., Castells Cecilia B., Olivieri Alejandro C.: Determination of enantiomeric composition of ibuprofen in pharmaceutical formulations by partial least-squares regression of strongly overlapped chromatographic profiles. Journal of Chromatography B 2012, 910, 78. <http://dx.doi.org/10.1016/j.jchromb.2012.04.018>
  • Melucci Dora, Locatelli Clinio: Multivariate calibration in differential pulse stripping voltammetry using a home-made carbon-nanotubes paste electrode. Journal of Electroanalytical Chemistry 2012, 675, 25. <http://dx.doi.org/10.1016/j.jelechem.2012.04.020>
  • Silva Maurício A.M., Ferreira Marcus H., Braga Jez W.B., Sena Marcelo M.: Development and analytical validation of a multivariate calibration method for determination of amoxicillin in suspension formulations by near infrared spectroscopy. Talanta 2012, 89, 342. <http://dx.doi.org/10.1016/j.talanta.2011.12.039>
  • Alarcón Francis, Báez María E., Bravo Manuel, Richter Pablo, Fuentes Edwar: Screening of edible oils for polycyclic aromatic hydrocarbons using microwave-assisted liquid–liquid and solid phase extraction coupled to one- to three-way fluorescence spectroscopy analysis. Talanta 2012, 100, 439. <http://dx.doi.org/10.1016/j.talanta.2012.08.015>
  • Orzel J., Daszykowski M., Grabowski I., Zaleszczyk G., Sznajder M., Walczak B.: Simultaneous determination of Solvent Yellow 124 and Solvent Red 19 in diesel oil using fluorescence spectroscopy and chemometrics. Talanta 2012, 101, 78. <http://dx.doi.org/10.1016/j.talanta.2012.08.031>
  • Souza Julia Aparecida L., Albuquerque Miracy Muniz, Grangeiro Severino, Pimentel Maria Fernanda, de Santana Davi Pereira, Simões Simone S.: Quantification of captopril disulphide as a degradation product in captopril tablets using near infrared spectroscopy and chemometrics. Vibrational Spectroscopy 2012, 62, 35. <http://dx.doi.org/10.1016/j.vibspec.2012.04.011>
  • Olivieri Alejandro C., Faber Klaas: New Developments for the Sensitivity Estimation in Four-Way Calibration with the Quadrilinear Parallel Factor Model. Anal Chem A 2012, 84, 186. <http://dx.doi.org/10.1021/ac202268k>
  • Nakagawa Hiroshi, Tajima Takahiro, Kano Manabu, Kim Sanghong, Hasebe Shinji, Suzuki Tatsuya, Nakagami Hiroaki: Evaluation of Infrared-Reflection Absorption Spectroscopy Measurement and Locally Weighted Partial Least-Squares for Rapid Analysis of Residual Drug Substances in Cleaning Processes. Anal Chem A 2012, 84, 3820. <http://dx.doi.org/10.1021/ac202443a>
  • Bauza María C., Ibañez Gabriela A., Tauler Romà, Olivieri Alejandro C.: Sensitivity Equation for Quantitative Analysis with Multivariate Curve Resolution-Alternating Least-Squares: Theoretical and Experimental Approach. Anal. Chem. 2012, 84, 8697. <http://dx.doi.org/10.1021/ac3019284>
  • Allegrini Franco, Olivieri Alejandro C.: Analytical Figures of Merit for Partial Least-Squares Coupled to Residual Multilinearization. Anal. Chem. 2012, 84, 10823. <http://dx.doi.org/10.1021/ac302996d>
  • Olivieri Alejandro C.: Recent advances in analytical calibration with multi-way data. Anal. Methods 2012, 4, 1876. <http://dx.doi.org/10.1039/c2ay25064k>
  • Locatelli Marcello, Melucci Dora, Carlucci Giuseppe, Locatelli Clinio: RECENT HPLC STRATEGIES TO IMPROVE SENSITIVITY AND SELECTIVITY FOR THE ANALYSIS OF COMPLEX MATRICES. Instr Sci Technol 2012, 40, 112. <http://dx.doi.org/10.1080/10739149.2011.651668>
  • Editorial. JPC - Journal of Planar Chromatography - Modern TLC 2012, 25, 385. <http://dx.doi.org/10.1556/JPC.25.2012.5.0>
  • Gu Hui-Wen, Wu Hai-Long, Liu Ya-Juan, Yin Xiao-Li, Su Zhi-Yi, Li Shan-Shan, Yu Ru-Qin: Simultaneous determination of metoprolol and α-hydroxymetoprolol in human plasma using excitation–emission matrix fluorescence coupled with second-order calibration methods. Bioanalysis 2012, 4, 2781. <http://dx.doi.org/10.4155/bio.12.265>
  • Sahlin Ullrika, Filipsson Monika, Öberg Tomas: A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions. Mol Inf 2011, 30, 551. <http://dx.doi.org/10.1002/minf.201000177>
  • Corredor Claudia C., Bu Dongsheng, Both Douglas: Comparison of near infrared and microwave resonance sensors for at-line moisture determination in powders and tablets. Analytica Chimica Acta 2011, 696, 84. <http://dx.doi.org/10.1016/j.aca.2011.03.048>
  • Fernández Pierna Juan Antonio, Duval Hélène, Valderrama Patricia, Rutledge Douglas N., Baeten Vincent, Dardenne Pierre: A case study of extrapolation in NIR modelling — A chemometric challenge at ‘Chimiométrie 2009’. CHEM INTELL 2011, 106, 205. <http://dx.doi.org/10.1016/j.chemolab.2010.04.001>
  • Valderrama Patrícia, Poppi Ronei Jesus: Second order standard addition method and fluorescence spectroscopy in the quantification of ibuprofen enantiomers in biological fluids. CHEM INTELL 2011, 106, 160. <http://dx.doi.org/10.1016/j.chemolab.2010.05.012>
  • Damiani Patricia C.: Determination of atenolol in human urine by emission–excitation fluorescence matrices and unfolded partial least-squares with residual bilinearization. Talanta 2011, 85, 1526. <http://dx.doi.org/10.1016/j.talanta.2011.06.043>
  • Sarraguça Mafalda Cruz, Soares Sandra Oliveira, Lopes João Almeida: A near-infrared spectroscopy method to determine aminoglycosides in pharmaceutical formulations. Vib Spect 2011, 56, 184. <http://dx.doi.org/10.1016/j.vibspec.2011.02.007>
  • Zandi-Atashbar Navid, Hemmateenejad Bahram, Akhond Morteza: Determination of amylose in Iranian rice by multivariate calibration of the surface plasmon resonance spectra of silver nanoparticles. Analyst 2011, 136, 1760. <http://dx.doi.org/10.1039/c0an00863j>
  • Smith Ryan M., Arnold Mark A.: Terahertz Time-Domain Spectroscopy of Solid Samples: Principles, Applications, and Challenges. Appl Spectroscopy Rev 2011, 46, 636. <http://dx.doi.org/10.1080/05704928.2011.614305>
  • Komorsky-Lovrić Šebojka, Novak Ivana, Novak Bruno: Measurement of Stevioside by Square-Wave Polarography. Electroanalysis (N Y ) 2010, 22, 2211. <http://dx.doi.org/10.1002/elan.201000130>
  • Imamura P. M., Magalhães I. R. S., Bonato P. S., Poppi R. J., Valderrama P., Romero A. L.: Quantification of chlorpheniramine maleate enantiomers by ultraviolet spectroscopy and chemometric methods. Anal Bioanal Chem 2010, 397, 181. <http://dx.doi.org/10.1007/s00216-010-3472-7>
  • Rodríguez N., Ortiz M.C., Sarabia L.A., Herrero A.: A multivariate multianalyte screening method for sulfonamides in milk based on front-face fluorescence spectroscopy. Analytica Chimica Acta 2010, 657, 136. <http://dx.doi.org/10.1016/j.aca.2009.10.048>
  • Braga Jez Willian Batista, Carneiro Renato Lajarim, Poppi Ronei Jesus: Evaluation of the number of factors needed for residual bilinearization in BLLS and UPLS models to achieve the second-order advantage. CHEM INTELL 2010, 100, 99. <http://dx.doi.org/10.1016/j.chemolab.2009.11.006>
  • Sorol Natalia, Arancibia Eleuterio, Bortolato Santiago A., Olivieri Alejandro C.: Visible/near infrared-partial least-squares analysis of Brix in sugar cane juice. CHEM INTELL 2010, 102, 100. <http://dx.doi.org/10.1016/j.chemolab.2010.04.009>
  • Maggio Rubén M., Cerretani Lorenzo, Chiavaro Emma, Kaufman Teodoro S., Bendini Alessandra: A novel chemometric strategy for the estimation of extra virgin olive oil adulteration with edible oils. J Food Control 2010, 21, 890. <http://dx.doi.org/10.1016/j.foodcont.2009.12.006>
  • Sarraguça Mafalda C., Cruz Ana V., Soares Sandra O., Amaral Helena R., Costa Paulo C., Lopes João A.: Determination of flow properties of pharmaceutical powders by near infrared spectroscopy. J  Pharm Biomed Anal 2010, 52, 484. <http://dx.doi.org/10.1016/j.jpba.2010.01.038>
  • Chen Hao, Kenny Jonathan E.: Application of PARAFAC to determination of distribution constants and spectra of fluorescent solutes in micellar solutions. Analyst 2010, 135, 1704. <http://dx.doi.org/10.1039/c0an00005a>
  • Meade A. D., Clarke C., Byrne H. J., Lyng F. M.: Fourier Transform Infrared Microspectroscopy and Multivariate Methods for Radiobiological Dosimetry. Rad Res 2010, 173, 225. <http://dx.doi.org/10.1667/RR1836.1>
  • Kuligowski Julia, Quintás Guillermo, Garrigues Salvador, de la Guardia Miguel: Chemometric extraction of analyte-specific chromatograms in on-line gradient LC-infrared spectrometry. J Sep Science 2009, 32, 4089. <http://dx.doi.org/10.1002/jssc.200900410>
  • Liu Lingzhi, Arnold Mark A.: Selectivity for glucose, glucose-6-phosphate, and pyruvate in ternary mixtures from the multivariate analysis of near-infrared spectra. Anal Bioanal Chem 2009, 393, 669. <http://dx.doi.org/10.1007/s00216-008-2475-0>
  • Mora Christian R., Schimleck Laurence R.: Determination of specific gravity of green Pinus taeda samples by near infrared spectroscopy: comparison of pre-processing methods using multivariate figures of merit. Wood Sci Technol 2009, 43, 441. <http://dx.doi.org/10.1007/s00226-008-0235-0>
  • Faber Nicolaas (Klaas) M.: Towards more fair and effective doping tests based on chromatography with mass spectrometric detection. Accred Qual Assur 2009, 14, 223. <http://dx.doi.org/10.1007/s00769-009-0507-x>
  • Sarraguça Mafalda Cruz, Lopes João Almeida: The use of net analyte signal (NAS) in near infrared spectroscopy pharmaceutical applications: Interpretability and figures of merit. Analytica Chimica Acta 2009, 642, 179. <http://dx.doi.org/10.1016/j.aca.2008.10.006>
  • Olivieri Alejandro C., Wu Hai-Long, Yu Ru-Qin: MVC2: A MATLAB graphical interface toolbox for second-order multivariate calibration. CHEM INTELL 2009, 96, 246. <http://dx.doi.org/10.1016/j.chemolab.2009.02.005>
  • Kukla A.L., Pavluchenko A.S., Shirshov Yu.M., Konoshchuk N.V., Posudievsky O.Yu.: Application of sensor arrays based on thin films of conducting polymers for chemical recognition of volatile organic solvents. Actuat B 2009, 135, 541. <http://dx.doi.org/10.1016/j.snb.2008.09.027>
  • Brown Christopher D., Green Robert L.: Critical factors limiting the interpretation of regression vectors in multivariate calibration. Trends in Analytical Chemistry 2009, 28, 506. <http://dx.doi.org/10.1016/j.trac.2009.02.003>
  • Borraccetti Mariano D., Damiani Patricia C., Olivieri Alejandro C.: When unfolding is better: unique success of unfolded partial least-squares regression with residual bilinearization for the processing of spectral–pH data with strong spectral overlapping. Analysis of fluoroquinolones in human urine based on flow-injection pH-modulated synchronous fluorescence data matrices. Analyst 2009, 134, 1682. <http://dx.doi.org/10.1039/b903649k>
  • McNeill J, Pearson D G, Klein-BenDavid O, Nowell G M, Ottley C J, Chinn I: Quantitative analysis of trace element concentrations in some gem-quality diamonds. J Phys Condens Matter 2009, 21, 364207. <http://dx.doi.org/10.1088/0953-8984/21/36/364207>
  • Wu Huiquan, Heilweil Edwin J., Hussain Ajaz S., Khan Mansoor A.: Process analytical technology (PAT): Quantification approaches in terahertz spectroscopy for pharmaceutical application. J Pharm Sci 2008, 97, 970. <http://dx.doi.org/10.1002/jps.21004>
  • Short Steven M., Cogdill Robert P., Anderson Carl A.: Figures of Merit Comparison of Reflectance and Transmittance Near-Infrared Methods for the Prediction of Constituent Concentrations in Pharmaceutical Compacts. J Pharm Innov 2008, 3, 41. <http://dx.doi.org/10.1007/s12247-008-9020-8>
  • Norris Karl H., Ritchie Gary E.: Assuring specificity for a multivariate near-infrared (NIR) calibration: The example of the Chambersburg Shoot-out 2002 data set. J  Pharm Biomed Anal 2008, 48, 1037. <http://dx.doi.org/10.1016/j.jpba.2008.07.021>
  • Chen Da, Cai Wensheng, Shao Xueguang: A strategy for enhancing the reliability of near-infrared spectral analysis. Vib Spect 2008, 47, 113. <http://dx.doi.org/10.1016/j.vibspec.2008.03.002>
  • Andrade J. M., Cal-Prieto M. J., Gómez-Carracedo M. P., Carlosena A., Prada D.: A tutorial on multivariate calibration in atomic spectrometry techniques. J Anal At Spectrom 2008, 23, 15. <http://dx.doi.org/10.1039/b701663h>
  • Ostra Miren, Ubide Carlos, Vidal Maider, Zuriarrain Juan: Detection limit estimator for multivariate calibration by an extension of the IUPAC recommendations for univariate methods. Analyst 2008, 133, 532. <http://dx.doi.org/10.1039/b716965p>
  • Proctor Charles H.: A simple definition of detection limit. J Agric Biol Environ Stat 2008, 13, 99. <http://dx.doi.org/10.1198/108571108X273476>
  • Cantwell Marc T., Porter Sarah E. G., Rutan Sarah C.: Evaluation of the multivariate selectivity of multi-way liquid chromatography methods. J Chemometrics 2007, 21, 335. <http://dx.doi.org/10.1002/cem.1055>
  • Chen Da, Cai Wensheng, Shao Xueguang: An adaptive strategy for selecting representative calibration samples in the continuous wavelet domain for near-infrared spectral analysis. Anal Bioanal Chem 2007, 387, 1041. <http://dx.doi.org/10.1007/s00216-006-0967-3>
  • Faber N.M., Rajkó R.: How to avoid over-fitting in multivariate calibration—The conventional validation approach and an alternative. Analytica Chimica Acta 2007, 595, 98. <http://dx.doi.org/10.1016/j.aca.2007.05.030>
  • Chen Da, Cai Wensheng, Shao Xueguang: Removing uncertain variables based on ensemble partial least squares. Analytica Chimica Acta 2007, 598, 19. <http://dx.doi.org/10.1016/j.aca.2007.07.023>
  • Chen Da, Cai Wensheng, Shao Xueguang: Representative subset selection in modified iterative predictor weighting (mIPW) — PLS models for parsimonious multivariate calibration. CHEM INTELL 2007, 87, 312. <http://dx.doi.org/10.1016/j.chemolab.2007.04.001>
  • Melucci Dora, Locatelli Clinio: Sequential voltammetric determination of trace metals in meals. Microchim J 2007, 85, 321. <http://dx.doi.org/10.1016/j.microc.2006.07.009>
  • van Sprang Eric N. M., Streefland Mathieu, Ramaker Henk-Jan, van der Pol Leo A., Beuvery E. Coen, Smilde Age. K.: Manufacturing Vaccines: An Illustration of Using PAT Tools for Controlling the Cultivation of Bordetella pertussis. Qual Eng 2007, 19, 373. <http://dx.doi.org/10.1080/08982110701630461>
  • Šćepanović Obrad R., Bechtel Kate L., Haka Abigail S., Shih Wei-Chuan, Koo Tae-Woong, Berger Andrew J., Feld Michael S.: Determination of uncertainty in parameters extracted from single spectroscopic measurements. J Biomed Opt 2007, 12, 064012. <http://dx.doi.org/10.1117/1.2815692>
  • Short Steven M., Cogdill Robert P., Anderson Carl A.: Determination of figures of merit for near-infrared and raman spectrometry by net analyte signal analysis for a 4-component solid dosage system. AAPS Pharm Sci Tech 2007, 8, 109. <http://dx.doi.org/10.1208/pt0804096>
  • Faber Nicolaas (Klaas) M., Boqué Ricard: On the calculation of decision limits in doping control. Accred Qual Assur 2006, 11, 536. <http://dx.doi.org/10.1007/s00769-006-0196-7>
  • Olivieri Alejandro C., Faber Nicolaas (Klaas) M.: A closed-form expression for computing the sensitivity in second-order bilinear calibration. J Chemometrics 2005, 19, 583. <http://dx.doi.org/10.1002/cem.964>