Abstract

Near-infrared spectroscopy as a rapid and non-destructive analytical technique offers great advantages for pharmaceutical raw material identification (RMID) to fulfill the quality and safety requirements in pharmaceutical industry. In this study, we demonstrated the use of portable miniature near-infrared (MicroNIR) spectrometers for NIR-based pharmaceutical RMID and solved two challenges in this area, model transferability and large-scale classification, with the aid of support vector machine (SVM) modeling. We used a set of 19 pharmaceutical compounds including various active pharmaceutical ingredients (APIs) and excipients and six MicroNIR spectrometers to test model transferability. For the test of large-scale classification, we used another set of 253 pharmaceutical compounds comprised of both chemically and physically different APIs and excipients. We compared SVM with conventional chemometric modeling techniques, including soft independent modeling of class analogy, partial least squares discriminant analysis, linear discriminant analysis, and quadratic discriminant analysis. Support vector machine modeling using a linear kernel, especially when combined with a hierarchical scheme, exhibited excellent performance in both model transferability and large-scale classification. Hence, ultra-compact, portable and robust MicroNIR spectrometers coupled with SVM modeling can make on-site and in situ pharmaceutical RMID for large-volume applications highly achievable.

© 2016 The Author(s)

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2014 (5)

B. Swarbrick, “Review: Advances in Instrumental Technology, Industry Guidance and Data Management Systems Enabling the Widespread Use of Near Infrared Spectroscopy in the Pharmaceutical/biopharmaceutical Sector”. J. Near Infrared Spectrosc2014;  22(3): 157–168.

B. Grout, “Application of Near Infrared Conformance Trending for Material Quality, Container Consistency and Minimisation of Process Risk”. J. Near Infrared Spectrosc2014;  22(3): 169–178.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

2013 (1)

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

2012 (1)

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

2011 (2)

C.N. Silla and A.A. Freitas, “A Survey of Hierarchical Classification across Different Application Domains”. Data Min. Knowl. Discov2011;  22(1–2): 31–72.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

2010 (2)

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

2009 (1)

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

2007 (2)

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

J. Luypaert, D.L. Massart, and Y. Vander Heyden, “Near-Infrared Spectroscopy Applications in Pharmaceutical Analysis”. Talanta2007;  72(3): 865–883.

2004 (2)

M.A. Druy, “Molecular Spectroscopy Workbench Applications for Mid-IR Spectroscopy in the Pharmaceutical Process Environment”. Spectroscopy2004;  19(2): 60–63.

T.-F. Wu, C.-J. Lin, and R.C. Weng, “Probability Estimates for Multi-Class Classification by Pairwise Coupling”. J. Mach. Learn. Res2004;  5: 975–1005.

2003 (2)

M. Andre, “Multivariate Analysis and Classification of the Chemical Quality of 7-Aminocephalosporanic Acid Using Near-Infrared Reflectance Spectroscopy”. Anal. Chem2003;  75(14): 3460–3467.

M. Blanco and A. Villar, “Development and Validation of a Method for the Polymorphic Analysis of Pharmaceutical Preparations Using near Infrared Spectroscopy”. J. Pharm. Sci2003;  92(4): 823–830.

2002 (1)

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

2001 (1)

M. Blanco and M.A. Romero, “Near-Infrared Libraries in the Pharmaceutical Industry: A Solution for Identity Confirmation”. Analyst2001;  126(12): 2212–2217.

2000 (2)

K. Krämer and S. Ebel, “Application of NIR Reflectance Spectroscopy for the Identification of Pharmaceutical Excipients”. Anal. Chim. Acta2000;  420(2): 155–161.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

1999 (1)

K. Kreft, B. Kozamernik, and U. Urleb, “Qualitative Determination of Polyvinylpyrrolidone Type by near-Infrared Spectrometry”. Int. J. Pharm1999;  177(1): 1–6.

1998 (1)

W.B. Mroczyk and K.M. Michalski, “Application of Modern Computer Methods for Recognition of Chemical Compounds in NIRS”. Comput. Chem1998;  22(1): 119–122.

1996 (1)

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

1995 (1)

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

1969 (1)

R.W. Kennard and L.A. Stone, “Computer Aided Design of Experiments”. Technometrics1969;  11(1): 137–148.

Alcalà, M.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

Altinpinar, S.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Andre, M.

M. Andre, “Multivariate Analysis and Classification of the Chemical Quality of 7-Aminocephalosporanic Acid Using Near-Infrared Reflectance Spectroscopy”. Anal. Chem2003;  75(14): 3460–3467.

Baeyens, W.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Blanco, M.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

M. Blanco and A. Villar, “Development and Validation of a Method for the Polymorphic Analysis of Pharmaceutical Preparations Using near Infrared Spectroscopy”. J. Pharm. Sci2003;  92(4): 823–830.

M. Blanco and M.A. Romero, “Near-Infrared Libraries in the Pharmaceutical Industry: A Solution for Identity Confirmation”. Analyst2001;  126(12): 2212–2217.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

Bonnet, P.A.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Broad, N.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

Ceramelli, G.

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

Chalus, P.

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

Chaminade, P.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Chia, L.

S. Liu, H. Yi, L. Chia, and D. Rajan, “Adaptive Hierarchical Multi-Class SVM Classifier for Texture-Based Image Classification”. In: Multimedia and Expo (ICME), IEEE International Conference on. Amsterdam, the Netherlands: 6–8 July 2005. doi: 10.1109/ICME.2005.1521640 .

Civade, C.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Coello, J.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

Corti, P.

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

De Moor, B.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

Devos, O.

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

Dreassi, E.

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

Dreischor, M.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

Druy, M.A.

M.A. Druy, “Molecular Spectroscopy Workbench Applications for Mid-IR Spectroscopy in the Pharmaceutical Process Environment”. Spectroscopy2004;  19(2): 60–63.

Duponchel, L.

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

Durand, A.

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

Ebel, S.

K. Krämer and S. Ebel, “Application of NIR Reflectance Spectroscopy for the Identification of Pharmaceutical Excipients”. Anal. Chim. Acta2000;  420(2): 155–161.

Edmond, A.

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

Erni, F.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Filzmoser, P.

K. Varmuza and P. Filzmoser, Introduction to Multivariate Statistical Analysis in Chemometrics, Boca Raton, FL: CRC Press, 2009.

Fortes, P.R.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

Freitas, A.A.

C.N. Silla and A.A. Freitas, “A Survey of Hierarchical Classification across Different Application Domains”. Data Min. Knowl. Discov2011;  22(1–2): 31–72.

Friedrich, D.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

Friedrich, D.M.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

Grout, B.

B. Grout, “Application of Near Infrared Conformance Trending for Material Quality, Container Consistency and Minimisation of Process Risk”. J. Near Infrared Spectrosc2014;  22(3): 169–178.

Herberholz, L.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Heuerding, S.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Hsiung, C.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

Hulse, C.A.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

Huvenne, J.-P.

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

Iturriaga, H.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

Iwascek, S.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Jent, N.

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

Kennard, R.W.

R.W. Kennard and L.A. Stone, “Computer Aided Design of Experiments”. Technometrics1969;  11(1): 137–148.

Kozamernik, B.

K. Kreft, B. Kozamernik, and U. Urleb, “Qualitative Determination of Polyvinylpyrrolidone Type by near-Infrared Spectrometry”. Int. J. Pharm1999;  177(1): 1–6.

Krämer, K.

K. Krämer and S. Ebel, “Application of NIR Reflectance Spectroscopy for the Identification of Pharmaceutical Excipients”. Anal. Chim. Acta2000;  420(2): 155–161.

Kreft, K.

K. Kreft, B. Kozamernik, and U. Urleb, “Qualitative Determination of Polyvinylpyrrolidone Type by near-Infrared Spectrometry”. Int. J. Pharm1999;  177(1): 1–6.

Lema-Martinez, C.

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

Lin, C.-J.

T.-F. Wu, C.-J. Lin, and R.C. Weng, “Probability Estimates for Multi-Class Classification by Pairwise Coupling”. J. Mach. Learn. Res2004;  5: 975–1005.

Liu, S.

S. Liu, H. Yi, L. Chia, and D. Rajan, “Adaptive Hierarchical Multi-Class SVM Classifier for Texture-Based Image Classification”. In: Multimedia and Expo (ICME), IEEE International Conference on. Amsterdam, the Netherlands: 6–8 July 2005. doi: 10.1109/ICME.2005.1521640 .

Lonardi, S.

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

Luts, J.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

Luypaert, J.

J. Luypaert, D.L. Massart, and Y. Vander Heyden, “Near-Infrared Spectroscopy Applications in Pharmaceutical Analysis”. Talanta2007;  72(3): 865–883.

Mallet, Y.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Maspoch, S.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

Massart, D.L.

J. Luypaert, D.L. Massart, and Y. Vander Heyden, “Near-Infrared Spectroscopy Applications in Pharmaceutical Analysis”. Talanta2007;  72(3): 865–883.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Matoga, M.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Maurer, L.

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

Michalski, K.M.

W.B. Mroczyk and K.M. Michalski, “Application of Modern Computer Methods for Recognition of Chemical Compounds in NIRS”. Comput. Chem1998;  22(1): 119–122.

Mizaikoff, B.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

Moyano, D.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

Mroczyk, W.B.

W.B. Mroczyk and K.M. Michalski, “Application of Modern Computer Methods for Recognition of Chemical Compounds in NIRS”. Comput. Chem1998;  22(1): 119–122.

O’Brien, N.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

O’Brien, N.A.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

Ojeda, F.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

Pasquini, C.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

Pederson, C.G.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

Penninckx, W.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Pérez-Maseda, C.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

Perruccio, P.L.

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

Pfeifer, F.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Raimundo, I.M.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

Rajan, D.

S. Liu, H. Yi, L. Chia, and D. Rajan, “Adaptive Hierarchical Multi-Class SVM Classifier for Texture-Based Image Classification”. In: Multimedia and Expo (ICME), IEEE International Conference on. Amsterdam, the Netherlands: 6–8 July 2005. doi: 10.1109/ICME.2005.1521640 .

Ramaker, H.-J.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

Rebiere, H.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Remon, J.P.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Roggo, Y.

Y. Roggo, P. Chalus, L. Maurer, C. Lema-Martinez, A. Edmond, and N. Jent, “A Review of Near Infrared Spectroscopy and Chemometrics in Pharmaceutical Technologies”. J. Pharm. Biomed. Anal2007;  44(3): 683–700.

Rohwedder, J.J.R.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

Romero, M.A.

M. Blanco and M.A. Romero, “Near-Infrared Libraries in the Pharmaceutical Industry: A Solution for Identity Confirmation”. Analyst2001;  126(12): 2212–2217.

Ruckebusch, C.

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

Siesler, H.W.

M. Alcalà, M. Blanco, D. Moyano, N. Broad, N. O’Brien, D. Friedrich, F. Pfeifer, and H.W. Siesler, “Qualitative and Quantitative Pharmaceutical Analysis with a Novel Handheld Miniature near-Infrared Spectrometer”. J. Near Infrared Spectrosc2013;  21(6): 445–457.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Silla, C.N.

C.N. Silla and A.A. Freitas, “A Survey of Hierarchical Classification across Different Application Domains”. Data Min. Knowl. Discov2011;  22(1–2): 31–72.

Sorak, D.

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Stone, L.A.

R.W. Kennard and L.A. Stone, “Computer Aided Design of Experiments”. Technometrics1969;  11(1): 137–148.

Storme-Paris, I.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Suykens, J.A.K.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

Swarbrick, B.

B. Swarbrick, “Review: Advances in Instrumental Technology, Industry Guidance and Data Management Systems Enabling the Widespread Use of Near Infrared Spectroscopy in the Pharmaceutical/biopharmaceutical Sector”. J. Near Infrared Spectrosc2014;  22(3): 157–168.

Tissier, M.H.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

Urleb, U.

K. Kreft, B. Kozamernik, and U. Urleb, “Qualitative Determination of Polyvinylpyrrolidone Type by near-Infrared Spectrometry”. Int. J. Pharm1999;  177(1): 1–6.

Van de Plas, R.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

Van der Weken, G.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Van Huffel, S.

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

Van Milligen, F.J.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

van Sprang, E.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

Vander Heyden, Y.

J. Luypaert, D.L. Massart, and Y. Vander Heyden, “Near-Infrared Spectroscopy Applications in Pharmaceutical Analysis”. Talanta2007;  72(3): 865–883.

Vankeirsbilck, T.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Varmuza, K.

K. Varmuza and P. Filzmoser, Introduction to Multivariate Statistical Analysis in Chemometrics, Boca Raton, FL: CRC Press, 2009.

Vercauteren, A.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Vergote, G.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Verpoort, F.

T. Vankeirsbilck, A. Vercauteren, W. Baeyens, G. Van der Weken, F. Verpoort, G. Vergote, and J.P. Remon, “Applications of Raman Spectroscopy in Pharmaceutical Analysis”. Trends Anal. Chem2002;  21(12): 869–877.

Villar, A.

M. Blanco and A. Villar, “Development and Validation of a Method for the Polymorphic Analysis of Pharmaceutical Preparations Using near Infrared Spectroscopy”. J. Pharm. Sci2003;  92(4): 823–830.

von Gunten, M.

C.G. Pederson, D.M. Friedrich, C. Hsiung, M. von Gunten, N.A. O’Brien, H.-J. Ramaker, E. van Sprang, and M. Dreischor, “Pocket-Size Near-Infrared Spectrometer for Narcotic Materials Identification”. Proc. SPIE2014;  9101: 91010O.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

von Gunten, M.K.

N.A. O’Brien, C.A. Hulse, D.M. Friedrich, F.J. Van Milligen, M.K. von Gunten, F. Pfeifer, and H.W. Siesler, “Miniature Near-Infrared (NIR) Spectrometer Engine for Handheld Applications”. Proc. SPIE2012;  8374: 837404.

Walczak, B.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Weng, R.C.

T.-F. Wu, C.-J. Lin, and R.C. Weng, “Probability Estimates for Multi-Class Classification by Pairwise Coupling”. J. Mach. Learn. Res2004;  5: 975–1005.

Wilk, A.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

Williamson, E.P.

D.M. Friedrich, C.A. Hulse, M. von Gunten, E.P. Williamson, C.G. Pederson, and N.A. O’Brien, “Miniature Near-Infrared Spectrometer for Point-of-Use Chemical Analysis”. Proc. SPIE2014;  8992: 899203.

Wu, T.-F.

T.-F. Wu, C.-J. Lin, and R.C. Weng, “Probability Estimates for Multi-Class Classification by Pairwise Coupling”. J. Mach. Learn. Res2004;  5: 975–1005.

Wu, W.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Yi, H.

S. Liu, H. Yi, L. Chia, and D. Rajan, “Adaptive Hierarchical Multi-Class SVM Classifier for Texture-Based Image Classification”. In: Multimedia and Expo (ICME), IEEE International Conference on. Amsterdam, the Netherlands: 6–8 July 2005. doi: 10.1109/ICME.2005.1521640 .

Anal. Chem (1)

M. Andre, “Multivariate Analysis and Classification of the Chemical Quality of 7-Aminocephalosporanic Acid Using Near-Infrared Reflectance Spectroscopy”. Anal. Chem2003;  75(14): 3460–3467.

Anal. Chim. Acta (5)

J. Luts, F. Ojeda, R. Van de Plas, B. De Moor, S. Van Huffel, and J.A.K. Suykens, “A Tutorial on Support Vector Machine-Based Methods for Classification Problems in Chemometrics”. Anal. Chim. Acta2010;  665(2): 129–145.

K. Krämer and S. Ebel, “Application of NIR Reflectance Spectroscopy for the Identification of Pharmaceutical Excipients”. Anal. Chim. Acta2000;  420(2): 155–161.

M. Blanco, J. Coello, H. Iturriaga, S. Maspoch, and C. Pérez-Maseda, “Determination of Polymorphic Purity by near Infrared Spectrometry”. Anal. Chim. Acta2000;  407(1–2): 247–254.

I. Storme-Paris, H. Rebiere, M. Matoga, C. Civade, P.A. Bonnet, M.H. Tissier, and P. Chaminade, “Challenging Near Infrared Spectroscopy Discriminating Ability for Counterfeit Pharmaceuticals Detection”. Anal. Chim. Acta2010;  658(2): 163–174.

W. Wu, Y. Mallet, B. Walczak, W. Penninckx, D.L. Massart, S. Heuerding, and F. Erni, “Comparison of Regularized Discriminant Analysis Linear Discriminant Analysis and Quadratic Discriminant Analysis Applied to NIR Data”. Anal. Chim. Acta1996;  329(3): 257–265.

Analyst (3)

E. Dreassi, G. Ceramelli, P. Corti, S. Lonardi, and P.L. Perruccio, “Near-Infrared Reflectance Spectrometry in the Determination of the Physical State of Primary Materials in Pharmaceutical Production”. Analyst1995;  120(4): 1005–1008.

J.J.R. Rohwedder, C. Pasquini, P.R. Fortes, I.M. Raimundo, A. Wilk, and B. Mizaikoff, “iHWG-μNIR: A Miniaturised Near-Infrared Gas Sensor Based on Substrate-Integrated Hollow Waveguides Coupled to a Micro-NIR-Spectrophotometer”. Analyst2014;  139(14): 3572–3576.

M. Blanco and M.A. Romero, “Near-Infrared Libraries in the Pharmaceutical Industry: A Solution for Identity Confirmation”. Analyst2001;  126(12): 2212–2217.

Appl. Spectrosc. Rev (1)

D. Sorak, L. Herberholz, S. Iwascek, S. Altinpinar, F. Pfeifer, and H.W. Siesler, “New Developments and Applications of Handheld Raman, Mid- Infrared, and Near-Infrared Spectrometers”. Appl. Spectrosc. Rev2011;  47(2): 83–115.

Chemom. Intell. Lab. Syst (1)

O. Devos, C. Ruckebusch, A. Durand, L. Duponchel, and J.-P. Huvenne, “Support Vector Machines (SVM) in Near-Infrared (NIR) Spectroscopy: Focus on Parameters Optimization and Model Interpretation”. Chemom. Intell. Lab. Syst2009;  96(1): 27–33.

Comput. Chem (1)

W.B. Mroczyk and K.M. Michalski, “Application of Modern Computer Methods for Recognition of Chemical Compounds in NIRS”. Comput. Chem1998;  22(1): 119–122.

Data Min. Knowl. Discov (1)

C.N. Silla and A.A. Freitas, “A Survey of Hierarchical Classification across Different Application Domains”. Data Min. Knowl. Discov2011;  22(1–2): 31–72.

In: Multimedia and Expo (ICME), IEEE International Conference on. Amsterdam, the Netherlands: 6–8 July 2005. doi: 10.1109/ICME.2005.1521640 (1)

S. Liu, H. Yi, L. Chia, and D. Rajan, “Adaptive Hierarchical Multi-Class SVM Classifier for Texture-Based Image Classification”. In: Multimedia and Expo (ICME), IEEE International Conference on. Amsterdam, the Netherlands: 6–8 July 2005. doi: 10.1109/ICME.2005.1521640 .

Int. J. Pharm (1)

K. Kreft, B. Kozamernik, and U. Urleb, “Qualitative Determination of Polyvinylpyrrolidone Type by near-Infrared Spectrometry”. Int. J. Pharm1999;  177(1): 1–6.

J. Mach. Learn. Res (1)

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