FT-NIR spectroscopy and Whittaker smoother applied to joint analysis of duel-components for corn.

Protein and total fat are two ingredients to measure the quality of corn. The aim of this study is to evaluate the quality of corn by the dual-component join determination through Fourier transform near infrared (FT-NIR) spectroscopic analysis. The calibration models were established by the systematic study performed respectively in the four regions of the whole range, the second overtone, the first overtone, and the combination. Whittaker smoother was introduced as an attractive alternative data preprocessing method. With the optimized parameters, Whittaker smoother indicates its priority for improving modeling results in any of the four regions. The predictive abilities were compared between the joint analysis of protein and total fat and the separate analysis of each single component by partial least squares (PLS) modeling. The uncertainty in parameter was further estimated for the linear models. It is suggested that the joint analysis of dual-component always leads to better predictive results, and also provided good evaluation results for the independent validation samples. For the joint analysis, the optimal region for protein was the combination (5400-4000 cm(-1)), and the optimal region for total fat was the first overtone (7200-5400 cm(-1)). The optimal PLS models also provided appreciate predictive performance for both protein and total fat. And the parameter uncertainty determination provided an acceptable estimate of the measured uncertainty for the FT-NIR analysis of corn. In general, the joint analysis of dual-component is a better strategy for FT-NIR analysis of corn, and it is hoped to be tested for other objects.

[1]  Ronald R. Coifman,et al.  The prediction error in CLS and PLS: the importance of feature selection prior to multivariate calibration , 2005 .

[2]  I. Tomuță,et al.  Simultaneous quantification of l-α-phosphatidylcholine and cholesterol in liposomes using near infrared spectrometry and chemometry. , 2012, Journal of pharmaceutical and biomedical analysis.

[3]  Hari Niwas Mishra,et al.  FT-NIR spectroscopy for caffeine estimation in instant green tea powder and granules , 2009 .

[4]  N. M. Faber,et al.  Uncertainty estimation and figures of merit for multivariate calibration (IUPAC Technical Report) , 2006 .

[5]  E. Prescott,et al.  Postwar U.S. Business Cycles: An Empirical Investigation , 1997 .

[6]  M. J. C. Pontes,et al.  Using near-infrared overtone regions to determine biodiesel content and adulteration of diesel/biodiesel blends with vegetable oils. , 2012, Analytica chimica acta.

[7]  C. Chung,et al.  Induced self-assembly and Förster resonance energy transfer studies of alkynylplatinum(II) terpyridine complex through interaction with water-soluble poly(phenylene ethynylene sulfonate) and the proof-of-principle demonstration of this two-component ensemble for selective label-free detection of hum , 2011, Journal of the American Chemical Society.

[8]  Emil W. Ciurczak,et al.  Handbook of Near-Infrared Analysis , 1992 .

[9]  M. Andreotti,et al.  Fontes e épocas de aplicação do nitrogênio na cultura do milho irrigado , 2009 .

[10]  L. Rodriguez-Saona,et al.  Detection and identification of bacteria in a juice matrix with Fourier transform-near infrared spectroscopy and multivariiate analysis. , 2004, Journal of food protection.

[11]  Charles R. Hurburgh,et al.  Evaluation of Spectral Pretreatments, Partial Least Squares, Least Squares Support Vector Machines and Locally Weighted Regression for Quantitative Spectroscopic Analysis of Soils , 2010 .

[12]  D Cozzolino,et al.  Identification of transgenic foods using NIR spectroscopy: a review. , 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[13]  Julian Morris,et al.  Calibration of multiplexed fiber-optic spectroscopy. , 2011, Analytical chemistry.

[14]  J. Chalmers,et al.  Handbook of vibrational spectroscopy , 2002 .

[15]  Alison J. Burnham,et al.  LATENT VARIABLE MULTIVARIATE REGRESSION MODELING , 1999 .

[16]  Darren T. Andrews,et al.  Maximum likelihood principal component analysis , 1997 .

[17]  Jerry Workman,et al.  Practical guide to interpretive near-infrared spectroscopy , 2007 .

[18]  A. Savitzky,et al.  Smoothing and Differentiation of Data by Simplified Least Squares Procedures. , 1964 .

[19]  Y. Ozaki,et al.  Near-Infrared Spectroscopy—Its Versatility in Analytical Chemistry , 2012, Analytical sciences : the international journal of the Japan Society for Analytical Chemistry.

[20]  Roberto Kawakami Harrop Galvão,et al.  A method for calibration and validation subset partitioning. , 2005, Talanta.

[21]  M. P. Callao,et al.  Multivariate standardization techniques using UV-Vis data , 1997 .

[22]  Steven Kay,et al.  Fundamentals Of Statistical Signal Processing , 2001 .

[23]  Marcelo M Sena,et al.  Development and analytical validation of a multivariate calibration method for determination of amoxicillin in suspension formulations by near infrared spectroscopy. , 2012, Talanta.

[24]  Gajendra Pratap Singh,et al.  Investigation of noise-induced instabilities in quantitative biological spectroscopy and its implications for noninvasive glucose monitoring. , 2012, Analytical chemistry.

[25]  Tom C. Pearson,et al.  Development of a calibration to predict maize seed composition using single kernel near infrared spectroscopy , 2006 .

[26]  P. Williams,et al.  Near-Infrared Technology in the Agricultural and Food Industries , 1987 .

[27]  Yukihiro Ozaki,et al.  Improvement of partial least squares models for in vitro and in vivo glucose quantifications by using near-infrared spectroscopy and searching combination moving window partial least squares , 2006 .

[28]  Combination of Modified Optical Path Length Estimation and Correction and Moving Window Partial Least Squares to Waveband Selection for the Fourier Transform Near-Infrared Determination of Pectin in Shaddock Peel , 2013 .

[29]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[30]  J. Huber,et al.  Effects of ground, steam-flaked, and steam-rolled corn grains on performance of lactating cows. , 1998, Journal of dairy science.

[31]  D. Givens,et al.  The principles, practices and some future applications of near infrared spectroscopy for predicting the nutritive value of foods for animals and humans , 1997, Nutrition Research Reviews.

[32]  P. Eilers A perfect smoother. , 2003, Analytical chemistry.

[33]  Wei-Chuan Shih,et al.  Determination of uncertainty in parameters extracted from single spectroscopic measurements. , 2007, Journal of biomedical optics.

[34]  Huazhou Chen,et al.  Waveband selection for NIR spectroscopy analysis of soil organic matter based on SG smoothing and MWPLS methods , 2011 .

[35]  J. Lauer,et al.  Relationships between kernel vitreousness and dry matter degradability for diverse corn germplasm: I. Development of near-infrared reflectance spectroscopy calibrations , 2008 .

[36]  A. Peirs,et al.  Effect of biological variability on the robustness of NIR models for soluble solids content of apples , 2003 .