Checking and Improving Calibration of Raman Spectra using Chemometric Approaches

Abstract A wavenumber and intensity calibration procedure of Raman spectra by using chemometric techniques is presented. This approach allows the fine tuning of calibration parameters and routines with the final goal to eliminate setup dependent differences within experimentally recorded Raman spectra. This seems to be necessary since more and more Raman databases are needed for different analytical tasks, like identification of minerals or bacteria. Minimizing the impact of the applied experimental Raman setup on the reference (database stored) Raman spectra allows the databases to be enlarged very easily by feeding the database with Raman spectra recorded with different setups. Furthermore the chemometric analysis performance increases due to the larger number and better quality of reference spectra.

[1]  K. S. Krishnan,et al.  A New Type of Secondary Radiation , 1928, Nature.

[2]  Igor V. Tetko,et al.  Neural network studies, 1. Comparison of overfitting and overtraining , 1995, J. Chem. Inf. Comput. Sci..

[3]  K. S. Krishnan,et al.  Polarisation of Scattered Light-quanta , 1928, Nature.

[4]  D. R. Cousens,et al.  SNIP, A STATISTICS-SENSITIVE BACKGROUND TREATMENT FOR THE QUANTITATIVE-ANALYSIS OF PIXE SPECTRA IN GEOSCIENCE APPLICATIONS , 1988 .

[5]  Matthew P. Wand,et al.  Kernel Smoothing , 1995 .

[6]  Charles K. Mann,et al.  Wavelength Calibration of a Multichannel Spectrometer , 1993 .

[7]  J. Popp,et al.  Identification and classification of organic and inorganic components of particulate matter via Raman spectroscopy and chemometric approaches , 2011 .

[8]  Jürgen Popp,et al.  Identification and differentiation of single cells from peripheral blood by Raman spectroscopic imaging , 2010, Journal of biophotonics.

[9]  William N. Venables,et al.  Modern Applied Statistics with S , 2010 .

[10]  N. Vagenas,et al.  A methodology for quantitative determination of minor components in minerals based on FT-Raman spectroscopy: The case of calcite in dolomitic marble , 2003 .

[11]  P. Vandenabeele,et al.  Evaluation of an accurate calibration and spectral standardization procedure for Raman spectroscopy. , 2005, The Analyst.

[12]  Jürgen Popp,et al.  UV Raman imaging--a promising tool for astrobiology: comparative Raman studies with different excitation wavelengths on SNC Martian meteorites. , 2007, Analytical chemistry.

[13]  Richard L. McCreery,et al.  Raman Spectroscopy for Chemical Analysis , 2000 .

[14]  David C. Smith.  The RAMANITA method for non-destructive and in situ semi-quantitative chemical analysis of mineral solid-solutions by multidimensional calibration of Raman wavenumber shifts. , 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[15]  R. Fisher.  THE USE OF MULTIPLE MEASUREMENTS IN TAXONOMIC PROBLEMS , 1936 .

[16]  Ron Kohavi,et al.  A Study of Cross-Validation and Bootstrap for Accuracy Estimation and Model Selection , 1995, IJCAI.

[17]  Jürgen Popp,et al.  A comprehensive study of classification methods for medical diagnosis , 2009 .

[18]  Karl Pearson F.R.S..  LIII. On lines and planes of closest fit to systems of points in space , 1901 .

[19]  Pablo Sobron,et al.  Raman Signal Processing Software for Automated Identification of Mineral Phases and Biosignatures on Mars , 2008, Applied spectroscopy.

[20]  S. N. White,et al.  Mineral phase analysis of deep‐sea hydrothermal particulates by a Raman spectroscopy expert algorithm: Toward autonomous in situ experimentation and exploration , 2009 .

[21]  M. Schmitt,et al.  Quantitative mineral analysis using Raman spectroscopy and chemometric techniques , 2010 .

[22]  Jürgen Popp,et al.  Raman spectroscopy at the beginning of the twenty-first century , 2006 .