Pre-processing in biochemometrics: Correction for path-length and temperature effects of water in FTIR bio-spectroscopy by EMSC

Journal of Chemometrics

Volumn 20, Issue 8-10, 2006, Pages 402-417

  Martens, Harald ^a,b,c   Bruun, Susanne W ^d   Adt, Isabelle ^e   Sockalingum, Ganesh D ^e   Kohler, Achim ^b,f  

^a NORWEGIAN FOOD RESEARCH INSTITUTE   (Norway)

^b NORWEGIAN UNIVERSITY OF LIFE SCIENCES   (Norway)

^c UNIVERSITY OF COPENHAGEN   (Denmark)

^d TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^e UNIVERSITÉ DE REIMS CHAMPAGNE ARDENNE   (France)

^f ONIRIS   (France)

Author keywords

ATR; Bio spectroscopy; Biochemometrics; C. albicans; EMSC; FTIR; in vivo; Temperature; Water

Indexed keywords

CANDIDA;

ALBICANS; ATTENUATED-TOTAL-REFLECTION; BIO-SPECTROSCOPY; BIOCHEMOMETRIC; C ALBICAN; EXTENDED MULTIPLICATIVE SIGNAL CORRECTIONS; FTIR; IN-VIVO; PRE-PROCESSING; SPECTRA'S;

FOURIER TRANSFORM INFRARED SPECTROSCOPY;

EID: 34249303389     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1015     Document Type: Article

References (24)

1. Oust A, Møretrø T, Sockalingum GD, Naterstad K, Adt I, Kohler A. FT-IR spectroscopy and Raman microspectroscopy for characterisation of phenotypic variation among strains of Listeria monocytogenes. Appl. Environ. Microbiol. 2006; 72(1): 228-232.
2. Martens H, Pram Nielsen J, Balling Engelsen S. Light scattering and light absorbance separated by extended multiplicative signal correction. Application to near-infrared transmission analysis of powder mixtures. Anal. Chem. 2003; 75: 394-404.
3. Libnau FO, Kvalheim OM, Christy AA, Toft J. Spectra of water in the near- and mid-infrared region. Vib. Spectrosc. 1994; 7: 243-254.
4. Martens H, Naes T. Multivariate Calibration. J. Wiley & Sons Ltd: Chichester, UK, 1989.
5. Wold S, Martens H, Wold H. The multivariate calibration problem in chemistry solved by the PLS method. In Lecture Notes in Mathematics. Proc. Conf. Matrix Pencils, Ruhe A, Kågström B (eds). Springer Verlag: Heidelberg, 1983; 286-293.
6. Kohler A, Kirschner C, Oust A, Martens H. EMSC as a tool for separation and characterisation of physical and chemical information in FT-IR microscopy images of cryosections of beef loin. Appl. Spectrosc. 2005; 59(6): 707-716.
7. Martens H, Stark E. Extended multiplicative signal correction and spectral interference subtraction: new preprocessing methods for near infrared spectroscopy. J. Pharm. Biomed. Anal. 1991; 9: 625-635.
8. Wei Z, Zhang Y, Zhao L, Liu J, Li X. Observation of the first hydration layer of isolated cations and anions through the FTIR-ATR difference spectra. J. Phys. Chem. A 2005; 109: 1337-1342.
9. 2O) molecules. J. Phys-Paris II 1993; 3: 557-571.
10. 2O molecules in a protein (Stratum Corneum) by infrared spectrometry. J. Mol. Struct. 1997; 416: 133-143.
11. Decker M, Nielsen PV, Martens H. NIR spectra of Penicillium camemberti strains separated by Extended Multiplicative Signal Correction (EMSC) improved prediction of physical and chemical variations. Appl. Spectrosc. 2005; 59: 79-91.
12. Vanderkooi JM, Dashnau JL, Zelent B. Temperature excursion infrared (TEIR) spectroscopy used to study hydrogen bonding between water and biomolecules. BBA-Proteins Proteom. 2005; 1749: 214-233.
13. Bruun SW, Kohler A, Adt I, Sockalingum GD, Manfait M, Martens H. Correcting ATR-FTIR spectra for water vapour and carbon dioxide. Appl. Spectrosc. 2006; 60: 1029-1039.
14. Hribar B, Southall NT, Vlachy V, Dill KA. How ions affect the structure of water. J. Am. Chem. Soc. 2002; 124: 12302-12311.
15. Omta AW, Kropman MF, Wouterson S. Influence of ions on the hydrogen-bond structure in liquid water. J. Chem. Phys. 2003; 119: 12457-12461.
16. Chou I-C, Martens H, Voit EO. Parameter estimation in biochemical systems models with alternating regression. Theor Biol Med Model. 2006; 3: 25.
17. Eisenberg D, Kauzmann W. The Structure and Properties of Water. Clarendon press: Oxford, UK, 1969.
18. Wall TT, Horning DF. Raman intensities of HDO and structure in liquid water. J. Chem. Phys. 1965; 43: 2079-2087.
19. 2O): a dynamic model emerging from near-infrared DO-D stretching overtone studies. J. Mol. Liq. 2002; 96-7: 45-63.
20. Woutersen S, Emmerichs U, Bakker HJ. Femtosecond mid-IR pump-probe spectroscopy of liquid water: Evidence for a two-component structure. Science. 1997; 278: 658-660.
21. Šašić Š, Segtnan VH, Ozaki Y. Self-modeling curve resolution study of temperature-dependent Near-infrared spectra of water and investigation of water structure. J. Phys. Chem. A 2002; 106: 760-766.
22. Segtnan VH, Šašić Š. Studies on the structure of water using two dimensional near infrared correlation spectroscopy and PCA. Anal. Chem. 2001; 73: 3153-3161.
23. D'Arrigo G, Maisano G, Mallamace F, Migliardo P, Wanderlingh F. Raman-scattering and structure of normal and supercooled water. J. Chem. Phys. 1981; 75: 4264-4270.
24. Czarnik-Matusewicz B, Pilorz S, Hawranek JP. Temperature-dependent water structural transitions examined by near-IR and mid-IR spectra analyzed by multivariate curve resolution and two-dimensional correlation spectroscopy. Anal. Chem. Acta 2005; 544: 15-25.