Automatic identification of compounds in a sample mixture by means of NMR spectroscopy

Abstract

A process for quantitative and qualitative analysis for identifying compounds in a sample mixture involves the identification of a set of reference spectra selected according to a measured condition of the sample, which collectively define a composite spectrum which best matches a spectrum produced from the sample. The compounds associated with respective reference spectra of the identified set are the compounds that are determined to be likely to be present in the sample. Quantities of the compounds may be determined from the intensities of certain representative peaks associated with the compounds, relative to the intensity of a peak associated with a reference compound which is unaffected by the measured condition of the sample. A measured condition may be pH of the sample, for example, and an accurate measurement of pH can be obtained from the test spectrum. Thus, given a test spectrum of a sample and given a set of reference spectra, the process can identify and quantify compounds present in the sample. A process for producing reference spectra as a function of condition factor is also disclosed and a process for automatically pre-processing a spectrum from an NMR system is disclosed.

Description

CROSS-REFERENCES TO RELATED APPLICATIONS NOT APPLICABLE STATEMENT AS TO RIGHTS TO INVENTIONS MADE UNDER FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT NOT APPLICABLE REFERENCE TO A “SEQUENCE LISTING,” A TABLE, OR A COMPUTER PROGRAM LISTING APPENDIX SUBMITTED ON A COMPACT DISK. NOT APPLICABLE BACKGROUND OF THE INVENTION 1. Field of the Invention This invention relates to qualitative and quantitative chemical analysis, and more particularly to processes, apparatus, media and signals for automatically identifying compounds in a sample. 2. Description of Related Art The field of biometric identification has grown tremendously over the recent decade both from its relevance to medical diagnostics and to its application as a way to uniquely identify a person or an animal, for example. As diagnostic tools have become more sophisticated, complex liquid mixtures, such as human blood or urine for example, can now be analyzed to identify or search for particular compounds that can provide i...

AI Technical Summary

Benefits of technology

The embodiments of the invention disclosed herein provide for automated, accurate analysis of a test spectrum obtained from a sample, to quantitatively and qualitatively identify compounds present in the sample.

Problems solved by technology

Spectral identification processes are expensive, manually intensive and require a great deal of technical expertise to be performed properly in an accurate, timely manner.

However, this process is still quite slow and requires a great deal of a priori information that relates each peak to a given compound.

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