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Pattern Recognition Assisted Infrared Library Searching

Volume 66, Number 8 (Aug. 2012) Page 917-925

BARRY K. LAVINE,* KADAMBARI NUGURU, NIKHIL MIRJANKAR, and JEROME WORKMAN JR.


Pattern recognition methods have been used to develop search prefilters for infrared (IR) library searching. A two-step procedure has been employed. First, the wavelet packet tree is used to decompose each spectrum into wavelet coefficients that represent both the high and low frequency components of the signal. Second, a genetic algorithm for pattern recognition analysis is used to identify wavelet coefficients characteristic of functional group. Even in challenging trials involving carboxylic acids, compounds that possess both carbonyl and hydroxyl functionalities can be readily differentiated from carboxylic acids. The proposed search prefilters allow for the use of more sophisticated and correspondingly more time-consuming algorithms in IR spectral library matching because the size of the library can be culled down for a specific match using information from the search prefilter about the presence or absence of specific functional groups in the unknown.



Index Headings: Carboxylic acid search prefilters; Infrared (IR) library matching; Similarity searching; Pattern recognition methods.