Near-infrared imaging for quantitative analysis of active component in counterfeit dimethomorph using partial least squares regression
-
Yue Huang
,
Shun-Geng Min
Abstract
Near-infrared (NIR) imaging systems simultaneously record spectral and spatial information. Near-infrared imaging was applied to the identification of (E,Z)-4-(3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acryloyl)morpholine (dimethomorph) in both mixed samples and commercial formulation in this study. The distributions of technical dimethomorph and additive in the heterogeneous counterfeit product were obtained by the relationship imaging (RI) mode. Furthermore, a series of samples which consisted of different contents of uniformly distributed dimethomorph were prepared and three data cubes were generated for each content. The spectra extracted from these images were imported to establish the partial least squares model. The model’s evaluating indicators were: coefficient of determination (R 2) 99.42 %, root mean square error of calibration (RMSEC) 0.02612, root mean square error of cross-validation (RMSECV) 0.01693, RMSECVmean 0.03577, relative standard error of prediction (RSEP) 0.01999, and residual predictive deviation (RPD) 15.14. Relative error of prediction of the commercial formulation was 0.077, indicating the predicted value correlated with the real content. The chemical value reconstruction image of dimethomorph formulation products was calculated by a MATLAB program. NIR microscopy imaging here manifests its potential in identifying the active component in the counterfeit pesticide and quantifying the active component in its scanned image.
[1] Barkshire, I. R., Kenny, P. G., Fletcher, I. W., & Prutton, M. (1996). Quantitative surface microanalysis of samples with extreme topograghy utilising image interpretation by scatter diagrams and principal component analysis. Ultramicroscopy, 63, 193–203. DOI: 10.1016/0304-3991(96)00039-3. http://dx.doi.org/10.1016/0304-3991(96)00039-310.1016/0304-3991(96)00039-3Suche in Google Scholar
[2] Clarke, F. (2004). Extracting process-related information from pharmaceutical dosage forms using near infrared microscopy. Vibrational Spectroscopy, 34, 25–35. DOI: 10.1016/j.vibspec.2003.08.005. http://dx.doi.org/10.1016/j.vibspec.2003.08.00510.1016/j.vibspec.2003.08.005Suche in Google Scholar
[3] Gendrin, C., Roggo, Y., & Collet, C. (2007). Content uniformity of pharmaceutical solid dosage forms by near infrared hyperspectral imaging: A feasibility study. Talanta, 73, 733–741. DOI: 10.1016/j.talanta.2007.04.054. http://dx.doi.org/10.1016/j.talanta.2007.04.05410.1016/j.talanta.2007.04.054Suche in Google Scholar
[4] Hoheisel, M. (2006). Review of medical imaging with emphasis on X-ray detectors. Nuclear Instrument and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 563, 215–224. DOI: 10.1016/j.nima.2006.01.123. http://dx.doi.org/10.1016/j.nima.2006.01.12310.1016/j.nima.2006.01.123Suche in Google Scholar
[5] Huang, Y., Wei, D., & Yang, C. (2008). Analysis of thiram, imidacloprid and diniconazole by RP-HPLC. Agrochemicals, 47, 114–115. Suche in Google Scholar
[6] Kvalheim, O. M., & Liang, Y. Z. (1992). Heuristic evolving latent projections: resolving two-way multicomponent data. 1. Selectivity, latent-projective graph, datascope, local rank, and unique resolution. Analytical Chemistry, 64, 936–946. DOI: 10.1021/ac00032a019. http://dx.doi.org/10.1021/ac00032a01910.1021/ac00032a019Suche in Google Scholar
[7] Lindberg, N. O., & Gabrielsson, J. (2004). Use of software to facilitate pharmaceutical formulation-experiences from a tablet formulation. Journal of Chemometrics, 18, 133–138. DOI: 10.1002/cem.853. http://dx.doi.org/10.1002/cem.85310.1002/cem.853Suche in Google Scholar
[8] Lopes, M. B., & Wolff, J. C. (2009). Investigation into classification/sourcing of suspect counterfeit HeptodinTM tablets by near infrared chemical imaging. Analytica Chimica Acta, 633, 149–155. DOI: 10.1016/j.aca.2008.11.036. http://dx.doi.org/10.1016/j.aca.2008.11.03610.1016/j.aca.2008.11.036Suche in Google Scholar
[9] Ma, G., Wang, C., Fan, D., Xing, D., Qian, L., Wang, J., & Liu, S. (2006). Quantitative determination of imidacloprid by infrared absorption spectrometry. Spectroscopy and Spectral Analysis, 26, 434–437. Suche in Google Scholar
[10] Rodionova, O. Y., Houmøller, L. P., Pomeranstev, A. L., Geladi, P., Burger, J., Dorofeyev, V. L., & Arzamastsev, A. P. (2005). NIR spectrometry for counterfeit drug detection: A feasibility study. Analytica Chimica Acta, 549, 151–158. DOI: 10.1016/j.aca.2005.06.018. http://dx.doi.org/10.1016/j.aca.2005.06.01810.1016/j.aca.2005.06.018Suche in Google Scholar
[11] Roggo, Y., Edmond, A., Chalus, P., & Ulmschneider, M. (2005). Infrared hyperspectral imaging for qualitative analysis of pharmaceutical solid forms. Analytica Chimica Acta, 535, 79–87. DOI: 10.1016/j.aca.2004.12.037. http://dx.doi.org/10.1016/j.aca.2004.12.03710.1016/j.aca.2004.12.037Suche in Google Scholar
[12] Sjöblom, J., Svensson, O., Josefson, M., Kullberg, H., & Wold, S. (1998). An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra. Chemometric Intelligent Laboratory System, 44, 229–244. DOI: 10.1016/s0169-7439(98)00112-9. http://dx.doi.org/10.1016/S0169-7439(98)00112-910.1016/S0169-7439(98)00112-9Suche in Google Scholar
[13] Suutarinen, J., Änäkäi nen, L., & Autio, K. (1998). Comparison of light microscopy and spatially resolved Fourier transform infrared (FT-IR) microscopy in the examination of cell wall components of strawberries. Lebensmittel Wissenschaft Technologie, 31, 595–601. DOI: 10.1006/fstl.1997.0331. http://dx.doi.org/10.1006/fstl.1997.033110.1006/fstl.1997.0331Suche in Google Scholar
[14] Wu, W., Walczak, B., Massart, D. L., Heuerding, S., Erni, F., Last, I. R., & Prebble, K. A. (1996). Artificial neural networks in classification of NIR spectral data: Design of the training set. Chemometric Intelligence Laboratory System, 33, 35–46. DOI: 10.1016/0169-7439(95)00077-1. http://dx.doi.org/10.1016/0169-7439(95)00077-110.1016/0169-7439(95)00077-1Suche in Google Scholar
[15] Zhang, L., Henson, M. J., & Sekulic, S. S. (2005). Multivariate data analysis for Raman imaging of a model pharmaceutical tablet. Analytica Chimica Acta, 545, 262–278. DOI: 10.1016/j.aca.2005.04.080. http://dx.doi.org/10.1016/j.aca.2005.04.08010.1016/j.aca.2005.04.080Suche in Google Scholar
© 2012 Institute of Chemistry, Slovak Academy of Sciences
Artikel in diesem Heft
- Immobilization in biotechnology and biorecognition: from macro- to nanoscale systems
- Bond-graph description and simulation of membrane processes: Permeation in a compartmental membrane system
- Design simulations for a biogas purification process using aqueous amine solutions
- Experimental and numerical investigation of pressure drop coefficient and static pressure difference in a tangential inlet cyclone separator
- Trace elements in Variegated Bolete (Suillus variegatus) fungi
- N,N′-methylenedipyridinium Pt(II) and Pt(IV) hybrid salts: synthesis, crystal and molecular structures of [(C5H5N)2CH2] · [PtCl4] and [(C5H5N)2CH2] · [PtCl6]
- Formation of membranes based on polyacrylonitrile and butadiene-acrylonitrile elastomer in the presence of copper ions
- One-step synthesis of solid sulfonic acid catalyst and its application in the acetalization of glycerol: crystal structure of cis-5-hydroxy-2-phenyl-1,3-dioxane trimer
- Mechanistic insights into the reaction of CF3CCl3 with SO3: Theory and experiment
- Near-infrared imaging for quantitative analysis of active component in counterfeit dimethomorph using partial least squares regression
- Corrosion of titanium diboride in molten FLiNaK(eut)
- Domino synthesis of novel series of 4-substituted 5-thioxo-1,2,4-triazolidin-3-one derivatives
- Erratum to: “Nguyen Hoang Loc, Nguyen Thanh Giang: Effects of elicitors on the enhancement of asiaticoside biosynthesis in cell cultures of centella (Centella asiatica L. Urban)”, Chemical Papers 66 (7) 642–648 (2012)
Artikel in diesem Heft
- Immobilization in biotechnology and biorecognition: from macro- to nanoscale systems
- Bond-graph description and simulation of membrane processes: Permeation in a compartmental membrane system
- Design simulations for a biogas purification process using aqueous amine solutions
- Experimental and numerical investigation of pressure drop coefficient and static pressure difference in a tangential inlet cyclone separator
- Trace elements in Variegated Bolete (Suillus variegatus) fungi
- N,N′-methylenedipyridinium Pt(II) and Pt(IV) hybrid salts: synthesis, crystal and molecular structures of [(C5H5N)2CH2] · [PtCl4] and [(C5H5N)2CH2] · [PtCl6]
- Formation of membranes based on polyacrylonitrile and butadiene-acrylonitrile elastomer in the presence of copper ions
- One-step synthesis of solid sulfonic acid catalyst and its application in the acetalization of glycerol: crystal structure of cis-5-hydroxy-2-phenyl-1,3-dioxane trimer
- Mechanistic insights into the reaction of CF3CCl3 with SO3: Theory and experiment
- Near-infrared imaging for quantitative analysis of active component in counterfeit dimethomorph using partial least squares regression
- Corrosion of titanium diboride in molten FLiNaK(eut)
- Domino synthesis of novel series of 4-substituted 5-thioxo-1,2,4-triazolidin-3-one derivatives
- Erratum to: “Nguyen Hoang Loc, Nguyen Thanh Giang: Effects of elicitors on the enhancement of asiaticoside biosynthesis in cell cultures of centella (Centella asiatica L. Urban)”, Chemical Papers 66 (7) 642–648 (2012)
