System and method for identitifying unknown compounds using spectra pattern recognition

摘要

A method of identifying and unknown compound comprises: (a) obtaining an absorption spectrum of the compound; (b) obtaining an absorbance value Aⁿ(&ngr;_n) wherein Aⁿ is the absorption value at a wavenumber &ngr;_n; (c) generating an array of values A′ⁿ(&ngr;′_n) wherein A′ⁿ(&ngr;′_n)=Aⁿ(&ngr;′_n)−A″ where A″ is an absorbance value which is modified from the measured absorbance, such as A_avg where A_avg is the average of Aⁿ(&ngr;_n); (d) generating an array of values Iⁿ(&ngr;_n) by integrating A′ⁿ(&ngr;′_n) over a region of the spectrum; (e) normalizing the array of values Iⁿ(&ngr;_n) with values I′ⁿ(&ngr;′_n) obtained for a known compound. The system of this invention employs the above-described method in cooperation with a computer capable of receiving the absorption spectrum data and calculating values from the data using algorithms provided to the computer. The method and system of this invention may be used to identify unknown compounds for quality control, process control and other purposes.