Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression

Abstract The new challenges of the dairy industry require an accurate estimation of fine milk composition. The mid-infrared (MIR) spectrometry method appears to be a good, fast and cheap method for assessing milk fatty acid profile. Although partial least squares (PLS) regression is a very useful and powerful method to determine fine milk composition from the spectra, the estimations are not always very accurate and stable over time. Therefore a genetic algorithm (GA) combined with a PLS regression was used to produce models with a reduced number of wavelengths and a better accuracy. The results are a little sensitive to the choice of parameters in the algorithm. The number of wavelengths to consider is reduced substantially by 4 and accuracy is increased on average by 15%.

[1]  Ron Wehrens,et al.  The pls Package: Principal Component and Partial Least Squares Regression in R , 2007 .

[2]  Randy L. Haupt,et al.  Practical Genetic Algorithms , 1998 .

[3]  M A Arnold,et al.  Genetic algorithm-based method for selecting wavelengths and model size for use with partial least-squares regression: application to near-infrared spectroscopy. , 1996, Analytical chemistry.

[4]  C. Ruckebusch,et al.  Genetic algorithm optimisation combined with partial least squares regression and mutual information variable selection procedures in near-infrared quantitative analysis of cotton-viscose textiles. , 2007, Analytica chimica acta.

[5]  Douglas B. Kell,et al.  Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry , 1997 .

[6]  C. Spiegelman,et al.  Theoretical Justification of Wavelength Selection in PLS Calibration:  Development of a New Algorithm. , 1998, Analytical Chemistry.

[7]  T. Fearn,et al.  Bayesian Wavelet Regression on Curves With Application to a Spectroscopic Calibration Problem , 2001 .

[8]  Riccardo Leardi,et al.  Application of genetic algorithm–PLS for feature selection in spectral data sets , 2000 .

[9]  R. Jarrige Ruminant nutrition : recommended allowances and feed tables , 1989 .

[10]  S. Hassas Les algorithmes génétiques , 1996 .

[11]  P. Dardenne,et al.  Genetic variability of lactoferrin content estimated by mid-infrared spectrometry in bovine milk. , 2007, Journal of dairy science.

[12]  A. Høstmark,et al.  Bovine milk in human nutrition – a review , 2007 .

[13]  Royston Goodacre,et al.  Genetic algorithm optimization for pre-processing and variable selection of spectroscopic data , 2005, Bioinform..

[14]  F. E. Grubbs Procedures for Detecting Outlying Observations in Samples , 1969 .

[15]  D. Boichard,et al.  A crossbreeding experiment to detect quantitative trait loci in dairy cattle. , 2002 .

[16]  A. Höskuldsson Variable and subset selection in PLS regression , 2001 .

[17]  R. Leardi,et al.  Genetic algorithms applied to feature selection in PLS regression: how and when to use them , 1998 .

[18]  V. Bellon-Maurel,et al.  Using Genetic Algorithms to Select Wavelengths in Near-Infrared Spectra: Application to Sugar Content Prediction in Cherries , 2000 .

[19]  R. Boggia,et al.  Genetic algorithms as a strategy for feature selection , 1992 .

[20]  Alejandro C. Olivieri,et al.  A new family of genetic algorithms for wavelength interval selection in multivariate analytical spectroscopy , 2003 .

[21]  M. Mossoba,et al.  Evaluating acid and base catalysts in the methylation of milk and rumen fatty acids with special emphasis on conjugated dienes and total trans fatty acids , 1997, Lipids.

[22]  R. Leardi,et al.  Variable selection for multivariate calibration using a genetic algorithm: prediction of additive concentrations in polymer films from Fourier transform-infrared spectral data , 2002 .

[23]  P. Dardenne,et al.  Estimating fatty acid content in cow milk using mid-infrared spectrometry. , 2006, Journal of dairy science.