System and method for identitifying unknown compounds using spectra pattern recognition

A system for identifying an unknown compound comprising:

• (a) providing a spectrometer capable of generating an absorption spectrum;
• (b) providing a computer capable of receiving absorption spectrum data from the spectrometer and calculating values from the data using algorithms provided to the computer;
• (c) obtaining an absorption spectrum of the compound;
• (d) obtaining an absorbance value An(νn) wherein An is the absorption value at a wavenumber νn;
• (e) generating an array of values A′n(ν′n) wherein A′n(ν′n)=An(νn)−A″ where A″ is a modified absorbance value of An(νn);
• (f) generating an array of values In(νn) by integrating A′n(ν′n) over a region of the spectrum;
• (g) normalizing the array of values In(νn) to obtain an array of values I′n(ν′n);
• and
• (h) comparing the values I′n(ν′n) with values I′nstd(ν′n) obtained for a known compound.

A method of identifying an unknown compound comprising:

• (a) obtaining an absorption spectrum of the compound;
• (b) obtaining an absorbance value An(νn) wherein An is the absorption value at a wavenumber νn;
• (c) generating an array of values A′n(ν′n) wherein A′n(ν′n)=An(νn)−A″ where A″ is a modified absorbance value of An(νn);
• (d) generating an array of values In(νn) by integrating A′n(ν′n) over a region of the spectrum where I(ν)=CI*A(ν)+I(ν−1)+CP* (A(ν)−A(ν−1))+Cd*(A(ν)−2*A(ν−1)+A(ν−2)) where CI is an integral constant, CP is a proportional constant and CD is a derivative constant obtained for the unknown compound;
• (e) normalizing the array of values In(νn) to obtain an array of values I′n(ν′n);
• and
• (f) comparing the values I′n(ν′n) with values I′nstd(ν′n) obtained for a known compound.

A system for identifying an unknown compound comprising:

• (a) providing a spectrometer capable of generating an absorption spectrum;
• (b) providing a computer capable of receiving absorption spectrum data from the spectrometer and calculating values from the data using algorithms provided to the computer;
• (c) obtaining an absorption spectrum of the compound;
• (d) obtaining an absorbance value An(νn) wherein An is the absorption value at a wavenumber νn;
• (e) generating an array of values A′n(ν40 n) wherein A′n(ν′n)=An(νn)−A″ where A″ is a modified absorbance value of An(νn);
• (f) generating an array of values In(νn) by integrating A′n(ν′n) over a region of the spectrum where I(ν)=CI*A(ν)+I(ν−1)+CP*(A(ν)−A(ν−1))+CD*(A(ν)−2*A(ν−1)+A(ν−2)) where CI is an integral constant, CP is a proportional constant and CD is a derivative constant obtained for the unknown compound;
• (g) normalizing the array of values In(νn) to obtain an array of values I′n(νn);
• and
• (h) comparing the values I′n(ν′n) with values I′nstd(ν′n) obtained for a known compound.