Optimizing savitzky-golay parameters for improving spectral resolution and quantification in infrared spectroscopy

Applied Spectroscopy

Volumn 67, Issue 8, 2013, Pages 892-902

  Zimmermann, Boris ^a   Kohler, Achim ^b,c  

^a RUDER BO KOVI INSTITUTE   (Croatia)

^b NORWEGIAN UNIVERSITY OF LIFE SCIENCES   (Norway)

^c Centre for Biospectroscopy and Data Modelling   (Norway)

Author keywords

Derivative; EMSC; Extended multiplicative signal correction; Fourier transform infrared spectroscopy; FT IR; Partial least squares; PLS; Preprocessing; Regression; Savitzky Golay

Indexed keywords

EMSC; EXTENDED MULTIPLICATIVE SIGNAL CORRECTIONS; FT-IR; PARTIAL LEAST SQUARE (PLS); PLS; PREPROCESSING; REGRESSION; SAVITZKY-GOLAY;

ALGORITHMS; DERIVATIVES; FOURIER TRANSFORM INFRARED SPECTROSCOPY; LEAST SQUARES APPROXIMATIONS; OPTIMIZATION;

CURVE FITTING;

ALGORITHM; ANIMAL; CATTLE; CHEMISTRY; COMPUTER SIMULATION; CONFERENCE PAPER; INFRARED SPECTROSCOPY; METHODOLOGY; MILK; REGRESSION ANALYSIS; SPECTROSCOPY;

ALGORITHMS; ANIMALS; CATTLE; COMPUTER SIMULATION; LEAST-SQUARES ANALYSIS; MILK; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS;

EID: 84882384090     PISSN: 00037028     EISSN: 19433530     Source Type: Journal    
DOI: 10.1366/12-06723     Document Type: Conference Paper

References (24)

1. A. Kohler, U. Böcker, J. Warringer, A. Blomberg, S.W. Omholt, E. Stark, H. Martens. "Reducing Inter-Replicate Variation in Fourier Transform Infrared Spectroscopy by Extended Multiplicative Signal Correction". Appl. Spectrosc. 2009. 63(3): 296-305.
2. A. Kohler, C. Kirschner, A. Oust, Martens H. H. "Extended Multiplicative Signal Correction as a Tool for Separation and Characterization of Physical and Chemical Information in Fourier Transform Infrared Microscopy Images of Cryo-Sections of Beef Loin". Appl. Spectrosc. 2005. 59(6): 707- 716.
3. A. Belafhal. "The Shape of Spectral Lines: Widths and Equivalent Widths of the Voigt Profile". Opt. Commun. 2000. 177(1-6): 111-118.
4. P.R. Griffiths. "Introduction to Vibrational Spectroscopy". In: J.M. Chalmers, P.R. Griffiths, editors. Handbook of Vibrational Spectroscopy. Chichester, UK: John Wiley and Sons, 2002. Pp. 33-70.
5. L.K. DeNoyer, J.G. Dodd. "Smoothing and Derivatives in Spectroscopy". In: J.M. Chalmers, P.R. Griffiths, editors. Handbook of Vibrational Spectroscopy. Chichester, UK: John Wiley and Sons, 2002. Pp. 2173- 2183.
6. C.D. Brown, L. Vega-Montoto, P.D. Wentzell. "Derivative Preprocessing and Optimal Corrections for Baseline Drift in Multivariate Calibration". Appl. Spectrosc. 2000. 54(7): 1055-1068.
7. A. Savitzky, M.J.E. Golay. "Smoothing and Differentiation of Data by Simplified Least Squares Procedures". Anal. Chem. 1964. 36(8): 1627- 1639.
8. T.H. Edwards, P.D. Willson. "Digital Least Squares Smoothing of Spectra". Appl. Spectrosc. 1974. 28(6): 541-545.
9. J. Steinier, Y. Termonia, J. Deltour. " Smoothing and Differentiation of Data by Simplified Least Square Procedure". Anal. Chem. 1972. 44(11): 1906-1909.
10. H. Ziegler. "Properties of Digital Smoothing Polynomial (Dispo) Filters". Appl. Spectrosc. 1981. 35(1): 88-92.
11. A. Rinnan, F. Van der Berg, S.B. Engelsen. "Review of the Most Common Pre-Processing Techniques for Near-Infrared Spectra". Trends Anal. Chem. 2009. 28(10): 1201-1222.
12. H. Martens, E. Stark. "Extended Multiplicative Signal Correction and Spectral Interference Subtraction: New Preprocessing Methods for Near- Infrared Spectroscopy". J. Pharm. Biomed. Anal. 1991. 9(8): 625-635.
13. S. Ottestad, T. Isaksson, W. Saeys, J.P. Wold. "Scattering Correction by Use of a Priori Information". Appl. Spectrosc. 2010. 64(7): 795-804.
14. K.H. Norris, G.E. Ritchie. "Assuring Specificity for a Multivariate Near- Infrared (NIR) Calibration: The Example of the Chambersburg Shoot-Out 2002 Data Set". J. Pharm. Biomed. Anal. 2008. 48(3-4): 1037-1041.
15. S.W. Bruun, I. Søndergaard, S. Jacobsen. "Analysis of Protein Structures and Interactions in Complex Food by Near-Infrared Spectroscopy. 1. Gluten Powder". J. Agric. Food Chem. 2007. 55(18): 7234-7243.
16. J. Vongsvivut, P. Heraud, W. Zhang, A. Jaroslav, J.A. Kralovec, D. McNaughton, C.J. Barrow. "Quantitative Determination of Fatty Acid Compositions in Micro-Encapsulated Fish-Oil Supplements Using Fourier Transform Infrared (FTIR) Spectroscopy". Food Chem. 2012. 135(2): 603- 609.
17. P. Heraud, E. Ng, S. Caine, Q. Yu, C. Hirst, R. Mayberry, A. Bruce, B. Wood, D. McNaughton, E. Stanley, A. Elefanty. "Fourier Transform Infrared Microspectroscopy Identifies Early Lineage Commitment in Differentiating Human Embryonic Stem Cells". Stem Cell Res. 2010. 4(2): 140-147.
18. S.R. Delwiche, J.B. Reeves. "A Graphical Method to Evaluate Spectral Preprocessing in Multivariate Regression Calibrations: Example with Savitzky-Golay Filters and Partial Least Squares Regression". Appl. Spectrosc. 2010. 64(1): 73-82.
19. S. Wold, H. Martens, H. Wold. "The Multivariate Calibration-Problem in Chemistry Solved by the PLS Method". Lect. Notes Math. 1983. 973: 286- 293.
20. B. Zimmermann. "Characterization of Pollen by Vibrational Spectroscopy". Appl. Spectrosc. 2010. 64(12): 1364-1373.
21. N.K. Afseth, H. Martens, L. Giskehaug, B. Narum, K. Jørgensen, S. Lien, A. Haug, A. Kohler. "Predicting the Fatty Acid Composition of Milk: A Comparison of Two Fourier Transform Infrared Sampling Techniques". Appl. Spectrosc. 2010. 64(7): 700-707.
22. P. Barak. "Smoothing and Differentiation by an Adaptive-Degree Polynomial Filter". Anal. Chem. 1995. 67(17): 2758-2762.
23. A. Kohler, J. Sulé-Suso, G.D. Sockalingum, M. Tobin, F. Bahrami, Y. Yang, J. Pijanka, P. Dumas, M. Cotte, H. Martens. "Estimating and Correcting Mie Scattering in Synchrotron-Based Microscopic Fourier Transform Infrared Spectra by Extended Multiplicative Signal Correction". Appl. Spectrosc. 2008. 62(3): 259-266.
24. M. Romeo, B. Mohlenhoff, M. Diem. "Infrared Micro-Spectroscopy of Human Cells: Causes for the Spectral Variance of Oral Mucosa (Buccal) Cells". Vib. Spectrosc. 2006. 42(1): 9-14.