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Automated identification of components in a chemical mixture utilizing multi‐wavelength resonant‐Raman spectroscopy and a Pearson correlation algorithm
Author(s) -
Lunsford Robert,
Gillis David,
Grun Jacob,
Bowles Jeff,
Kunapareddy Pratima,
Manka Charles,
Nikitin Sergei
Publication year - 2012
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.4073
Subject(s) - superposition principle , pearson product moment correlation coefficient , raman spectroscopy , correlation coefficient , signature (topology) , wavelength , biological system , analytical chemistry (journal) , chemistry , algorithm , pattern recognition (psychology) , artificial intelligence , computer science , mathematics , statistics , optics , chromatography , physics , mathematical analysis , geometry , biology
In complex environments, the ability to identify the constituent chemicals within a mixture is extremely important. By utilizing a Pearson correlation algorithm to compare sets of multi‐wavelength resonance‐Raman signatures, we demonstrate the automated identification of chemicals within a mixture. Applying a linear mixture model, we are also able to estimate the fractional volumetric abundances contained therein. The multi‐wavelength resonance‐Raman signature used for identification is obtained by illuminating the unknown mixture with a series of 21 sequential laser wavelengths. This signature is then compared with the signatures of a set of known chemicals. By maximizing the Pearson correlation coefficient between the signature of the mixture and a weighted superposition of the signatures of the pure chemicals, we are able to determine the mixture components with 100% accuracy. The linear superposition of the selected chemicals, which minimizes the least squares distance between the signatures of the mixture, and its mathematical recreation determines the corresponding fraction, by volume, of each chemical within the mixture. Copyright © 2012 John Wiley & Sons, Ltd.