Model for spectral and chromatographic data

Jarman, Kristin; Willse, Alan; Wahl, Karen; Wahl, Jon

Title: Model for spectral and chromatographic data

Abstract

A method and apparatus using a spectral analysis technique are disclosed. In one form of the invention, probabilities are selected to characterize the presence (and in another form, also a quantification of a characteristic) of peaks in an indexed data set for samples that match a reference species, and other probabilities are selected for samples that do not match the reference species. An indexed data set is acquired for a sample, and a determination is made according to techniques exemplified herein as to whether the sample matches or does not match the reference species. When quantification of peak characteristics is undertaken, the model is appropriately expanded, and the analysis accounts for the characteristic model and data. Further techniques are provided to apply the methods and apparatuses to process control, cluster analysis, hypothesis testing, analysis of variance, and other procedures involving multiple comparisons of indexed data.

Inventors:

Jarman, Kristin ^[1]; Willse, Alan ^[1]; Wahl, Karen ^[1]; Wahl, Jon ^[1]

Richland, WA

Issue Date:: 2002-11-26

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 874906

Patent Number(s):: 6487523

Assignee:: Battelle Memorial Institute (Richland, WA)

Patent Classifications (CPCs):: G - PHYSICS G06 - COMPUTING G06K - RECOGNITION OF DATA

G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES

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G - PHYSICS G06 - COMPUTING G06K - RECOGNITION OF DATA
G06K9/00543 - {by matching peak patterns}

G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
G01N30/8679 - {Target compound analysis, i.e. whereby a limited number of peaks is analysed}

H - ELECTRICITY H01 - BASIC ELECTRIC ELEMENTS H01J - ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
H01J49/0036 - {Step by step routines describing the handling of the data generated during a measurement

G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
G01N30/8631 - {Peaks}
G01N30/8675 - {Evaluation, i.e. decoding of the signal into analytical information
G01N30/8693 - {Models, e.g. prediction of retention times, method development and validation}

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DOE Contract Number:: AC06-76RL01830

Resource Type:: Patent

Country of Publication:: United States

Language:: English

Subject:: model; spectral; chromatographic; data; method; apparatus; analysis; technique; disclosed; form; probabilities; selected; characterize; presence; quantification; characteristic; peaks; indexed; set; samples; match; reference; species; acquired; sample; determination; techniques; exemplified; matches; peak; characteristics; undertaken; appropriately; expanded; accounts; provided; apply; methods; apparatuses; process; control; cluster; hypothesis; testing; variance; procedures; involving; multiple; comparisons; process control; analysis technique; /702/250/

Citation Formats


                    Jarman, Kristin, Willse, Alan, Wahl, Karen, and Wahl, Jon. Model for spectral and chromatographic data.  United States: N. p., 2002. 
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                    Jarman, Kristin, Willse, Alan, Wahl, Karen, & Wahl, Jon. Model for spectral and chromatographic data.  United States.

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                    Jarman, Kristin, Willse, Alan, Wahl, Karen, and Wahl, Jon. Tue .  
        "Model for spectral and chromatographic data".  United States.  https://www.osti.gov/servlets/purl/874906.

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@article{osti_874906,

  title        = {Model for spectral and chromatographic data},

  author       = {Jarman, Kristin and Willse, Alan and Wahl, Karen and Wahl, Jon},

  abstractNote = {A method and apparatus using a spectral analysis technique are disclosed. In one form of the invention, probabilities are selected to characterize the presence (and in another form, also a quantification of a characteristic) of peaks in an indexed data set for samples that match a reference species, and other probabilities are selected for samples that do not match the reference species. An indexed data set is acquired for a sample, and a determination is made according to techniques exemplified herein as to whether the sample matches or does not match the reference species. When quantification of peak characteristics is undertaken, the model is appropriately expanded, and the analysis accounts for the characteristic model and data. Further techniques are provided to apply the methods and apparatuses to process control, cluster analysis, hypothesis testing, analysis of variance, and other procedures involving multiple comparisons of indexed data.},

  doi          = {},

  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {2002},

  month        = {11}

}

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Works referenced in this record:

Multivariate statistical process control in chromatography
journal, August 1997

Nijhuis, A.; de Jong, S.; Vandeginste, B. G. M.
Chemometrics and Intelligent Laboratory Systems, Vol. 38, Issue 1
https://doi.org/10.1016/S0169-7439(97)00054-3

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Title: Model for spectral and chromatographic data

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Citation Formats

Multivariate statistical process control in chromatography journal, August 1997

Multivariate statistical process control in chromatography
journal, August 1997