Effect on the Partial Least-Squares Prediction of Yarn Properties Combining Raman and Infrared Measurements and Applying Wavelength Selection

The combination of Raman and infrared spectroscopy on the one hand and wavelength selection on the other hand is used to improve the partial least-squares (PLS) prediction of seven selected yarn properties. These properties are important for on-line quality control during production. From 71 yarn samples, the Raman and infrared spectra are measured and reference methods are used to determine the selected properties. Making separate PLS models for all yarn properties using the Raman and infrared spectra, prior to wavelength selection, reveals that Raman spectroscopy outperforms infrared spectroscopy. If wavelength selection is applied, the PLS prediction error decreases and the correlation coefficient increases for all properties. However, a substantial wavelength selection effect is present for the infrared spectra compared to the Raman spectra. For the infrared spectra, wavelength selection results in PLS prediction errors comparable with the prediction performance of the Raman spectra prior to wavelength selection. Concatenating the Raman and infrared spectra does not enhance the PLS prediction performance, not even after wavelength selection. It is concluded that an infrared spectrometer, combined with a wavelength selection procedure, can be used if no (suitable) Raman instrument is available.

[1]  Onno E. de Noord,et al.  The influence of data preprocessing on the robustness and parsimony of multivariate calibration models , 1994 .

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

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

[4]  Massoud Motamedi,et al.  A novel peak-hopping stepwise feature selection method with application to Raman spectroscopy , 1999 .

[5]  J. Chalmers,et al.  Industrial analysis with vibrational spectroscopy , 1997 .

[6]  Michael J. McShane,et al.  Improving Complex Near-IR Calibrations Using a New Wavelength Selection Algorithm , 1999 .

[7]  M. C. Ortiz,et al.  Qualitative and quantitative aspects of the application of genetic algorithm-based variable selection in polarography and stripping voltammetry , 1999 .

[8]  J. Coello,et al.  Effect of Data Preprocessing Methods in Near-Infrared Diffuse Reflectance Spectroscopy for the Determination of the Active Compound in a Pharmaceutical Preparation , 1997 .

[9]  Franklin E. Barton,et al.  Raman and NIR Spectroscopic Methods for Determination of Total Dietary Fiber in Cereal Foods: A Comparative Study , 1998 .

[10]  L. Buydens,et al.  Development of robust calibration models in near infra-red spectrometric applications , 2000 .

[11]  B. Kowalski,et al.  Partial least-squares regression: a tutorial , 1986 .

[12]  Tormod Næs,et al.  Related versions of the multiplicative scatter correction method for preprocessing spectroscopic data , 1995 .

[13]  S. Sivakesava,et al.  Simultaneous determination of multiple components in lactic acid fermentation using FT-MIR, NIR, and FT-Raman spectroscopic techniques , 2001 .

[14]  G. J. Postma,et al.  Influence of Wavelength Selection and Data Preprocessing on Near-Infrared-Based Classification of Demolition Waste , 2001 .

[15]  John M. Chalmers Spectroscopy in process analysis , 2000 .

[16]  A. P. de Weijer,et al.  Process-structure-property relationships obtained with natural computation: an application to PET yarns , 1995 .

[17]  C. McDiarmid SIMULATED ANNEALING AND BOLTZMANN MACHINES A Stochastic Approach to Combinatorial Optimization and Neural Computing , 1991 .

[18]  Lutgarde M. C. Buydens,et al.  Improvement of PLS model transferability by robust wavelength selection , 1998 .

[19]  D. Massart,et al.  Combining spectroscopic data (MS, IR): exploratory chemometric analysis for characterising similarity/diversity of chemical structures. , 2001, Journal of pharmaceutical and biomedical analysis.

[20]  H. Swierenga Robust multivariate calibration models in vibrational spectroscopic applications , 2000 .

[21]  David M. Haaland,et al.  Partial least-squares methods for spectral analyses. 2. Application to simulated and glass spectral data , 1988 .

[22]  J. Guilment,et al.  Determination of polybutadiene microstructures and styrene–butadiene copolymers composition by vibrational techniques combined with chemometric treatment , 2001 .

[23]  Desire L. Massart,et al.  Feature selection using the Kalman filter for classification of multivariate data , 1996 .

[24]  Hoeil Chung,et al.  Comparison of Near-Infrared, Infrared, and Raman Spectroscopy for the Analysis of Heavy Petroleum Products , 2000 .

[25]  T. Næs,et al.  The Effect of Multiplicative Scatter Correction (MSC) and Linearity Improvement in NIR Spectroscopy , 1988 .

[26]  R. Barnes,et al.  Standard Normal Variate Transformation and De-Trending of Near-Infrared Diffuse Reflectance Spectra , 1989 .

[27]  E. V. Thomas,et al.  Partial least-squares methods for spectral analyses. 1. Relation to other quantitative calibration methods and the extraction of qualitative information , 1988 .

[28]  H. Swierenga,et al.  Robust calibration model for on‐line and off‐line prediction of poly(ethylene terephthalate) yarn shrinkage by Raman spectroscopy , 1999 .