Effects of binary encoding on pattern recognition and library matching of spectral data

Abstract

Scott, D.R., 1988. Effects of binary encoding on pattern recognition and library matching of spectral data. Chemometrics and Intelligent Laboratory Systems, 4: 47–63. Binary encoding is frequently employed in pattern recognition studies and matching of unknown against library spectral data. In this study the effect of binary encoding on pattern recognition and library searches is determined using the Hamming and Euclidean distance metrics. The effect on a full intensity spectrum is to compress the total information into a qualitative spectral data vector, the most basic information in the full spectrum. Geometrically, binary encoding of unit normalized spectral data can be visualized as shifting spectral points on the faces of the measurement space hypercube to the corners of a Hamming hypercube. A new classification scheme for comparison of analytical spectra based on their binary encoded spectra is introduced. Quantitative expressions for the effect of binary encoding on general Euclidean distances between spectral points are derived and shown to depend upon their spectral classification. Generally binary encoding increases the interclass distances in pattern recognition and may decrease the intraclass distances. This effect is illustrated with a mass spectral pattern recognition example. The effect of binary encoding on library searches is to produce possible false compound identification in identity searches and to flag spectrally similar compounds in structure searches. A scheme which uses both the Hamming and the Euclidean metrics is proposed for improved library searches. This scheme is illustrated with searches of a small mass spectral library for benzene and p-dioxane spectra.