WO2002012853A3 - System and method for identifying unknown compounds using spectra pattern recognition - Google Patents

System and method for identifying unknown compounds using spectra pattern recognition Download PDF

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Publication number
WO2002012853A3
WO2002012853A3 PCT/US2001/024257 US0124257W WO0212853A3 WO 2002012853 A3 WO2002012853 A3 WO 2002012853A3 US 0124257 W US0124257 W US 0124257W WO 0212853 A3 WO0212853 A3 WO 0212853A3
Authority
WO
WIPO (PCT)
Prior art keywords
values
array
unknown compounds
pattern recognition
identifying unknown
Prior art date
Application number
PCT/US2001/024257
Other languages
French (fr)
Other versions
WO2002012853A2 (en
Inventor
John L Bove
Sheldon Walfish
Original Assignee
Cooper Union For The Advanceme
John L Bove
Sheldon Walfish
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Cooper Union For The Advanceme, John L Bove, Sheldon Walfish filed Critical Cooper Union For The Advanceme
Priority to AU2001279147A priority Critical patent/AU2001279147A1/en
Priority to US10/333,728 priority patent/US6947848B2/en
Publication of WO2002012853A2 publication Critical patent/WO2002012853A2/en
Publication of WO2002012853A3 publication Critical patent/WO2002012853A3/en

Links

Classifications

    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
    • G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
    • G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
    • G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
    • G01N21/35—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
    • G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
    • G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
    • G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
    • G01N21/35—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light
    • G01N21/3563—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light for analysing solids; Preparation of samples therefor
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
    • G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
    • G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
    • G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
    • G01N21/35—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light
    • G01N21/3577—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light for analysing liquids, e.g. polluted water

Abstract

A method of identifying and unknown compound comprises: (a) obtaining an absorption spectrum of the compound; (b) obtaining an absorbance value An(ξ¿n?) wherein A?n¿ is the absorption value at a wavenumber ξ¿n?; (c) generating an array of values A'?n¿(ξ'¿n?) wherein A'?n¿(ξ'¿n)= A?n(ξ'¿n?)-A' where A' is an absorbance value which is modified from the measured absorbance, such as Aavg where Aavg is the average of A?n¿(ξ¿n?); (d) generating an array of values I?n¿(ξ¿n?) by integrating A'?n¿(ξ'¿n?) over a region of the spectrum; (e) normalizing the array of values I?n¿(ξ¿n?) with values I'?n¿(ξ'¿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.
PCT/US2001/024257 2000-08-07 2001-08-03 System and method for identifying unknown compounds using spectra pattern recognition WO2002012853A2 (en)

Priority Applications (2)

Application Number Priority Date Filing Date Title
AU2001279147A AU2001279147A1 (en) 2000-08-07 2001-08-03 System and method for identifying unknown compounds using spectra pattern recognition
US10/333,728 US6947848B2 (en) 2000-08-07 2001-08-03 System and method for identifying unknown compounds using spectra pattern recognition

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US22335700P 2000-08-07 2000-08-07
US60/223,357 2000-08-07

Publications (2)

Publication Number Publication Date
WO2002012853A2 WO2002012853A2 (en) 2002-02-14
WO2002012853A3 true WO2002012853A3 (en) 2002-06-13

Family

ID=22836165

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2001/024257 WO2002012853A2 (en) 2000-08-07 2001-08-03 System and method for identifying unknown compounds using spectra pattern recognition

Country Status (3)

Country Link
US (1) US6947848B2 (en)
AU (1) AU2001279147A1 (en)
WO (1) WO2002012853A2 (en)

Families Citing this family (7)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
SE0301663D0 (en) * 2003-06-10 2003-06-10 Oncolog Medical Qa Ab Method of analysis for infusion drugs
US7023545B2 (en) * 2003-06-12 2006-04-04 Textron Systems Corporation Chemical identification by flash spectroscopy
US7623234B2 (en) * 2004-03-22 2009-11-24 Quantaspec, Inc. System and method for detecting and identifying an analyte
US7899650B2 (en) * 2007-06-04 2011-03-01 University Of Maryland, Baltimore County Apparatus and method for detecting and identifying raman signatures
US9060406B2 (en) 2009-04-14 2015-06-16 Tridonic Gmbh And Co Kg Power regulation of LED by means of an average value of the LED current and bidirectional counter
DE102012102772A1 (en) * 2012-03-30 2013-10-02 Anja Gatzweiler Method for qualitative analysis of foreign substance in body fluid e.g. saliva of human and animal e.g. dog, involves detecting presence of foreign substance in body fluid is detected, if reference spectrum lies within test spectrum
CA2877458A1 (en) * 2012-06-19 2013-12-27 Klein Medical Limited Spectroscopic analysis

Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US3711764A (en) * 1970-05-28 1973-01-16 Varian Associates Noise excited resonance apparatus
US5139334A (en) * 1990-09-17 1992-08-18 Boston Advanced Technologies, Inc. Hydrocarbon analysis based on low resolution raman spectral analysis
US5717209A (en) * 1996-04-29 1998-02-10 Petrometrix Ltd. System for remote transmission of spectral information through communication optical fibers for real-time on-line hydrocarbons process analysis by near infra red spectroscopy

Family Cites Families (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5023804A (en) * 1989-05-23 1991-06-11 The Perkin-Elmer Corporation Method and apparatus for comparing spectra
DK39792D0 (en) * 1992-03-25 1992-03-25 Foss Electric As PROCEDURE FOR DETERMINING A COMPONENT
US5266800A (en) * 1992-10-01 1993-11-30 Schlumberger Technology Corporation Method of distinguishing between crude oils
US5448070A (en) * 1993-05-17 1995-09-05 The Foxboro Company Identification of unknown gases using infrared absorption spectroscopy
US5959738A (en) * 1994-07-25 1999-09-28 Molecular Devices Corporation Determination of light absorption pathlength in a vertical-beam photometer

Patent Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US3711764A (en) * 1970-05-28 1973-01-16 Varian Associates Noise excited resonance apparatus
US5139334A (en) * 1990-09-17 1992-08-18 Boston Advanced Technologies, Inc. Hydrocarbon analysis based on low resolution raman spectral analysis
US5717209A (en) * 1996-04-29 1998-02-10 Petrometrix Ltd. System for remote transmission of spectral information through communication optical fibers for real-time on-line hydrocarbons process analysis by near infra red spectroscopy

Also Published As

Publication number Publication date
WO2002012853A2 (en) 2002-02-14
US20040024540A1 (en) 2004-02-05
AU2001279147A1 (en) 2002-02-18
US6947848B2 (en) 2005-09-20

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