Global analysis peak fitting for chemical spectroscopy data

Title: Global analysis peak fitting for chemical spectroscopy data

Abstract

The present invention relates to methods for analyzing a chemical sample. For instance, the methods herein allow for global analysis of spectroscopy data in order to extract useful chemical properties from complicated multidimensional data. Such analysis can optionally employ data compression to further expedite computer-implemented computation. In particular, the methods herein provide global analysis of data matrices explained by both linear and non-linear terms.

Inventors:: Van Benthem, Mark; Ohlhausen, James A.

Issue Date:: 2020-02-04

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1632523

Patent Number(s):: 10551247

Application Number:: 15/082,922

Assignee:: National Technology & Engineering Solutions of Sandia, LLC (Albuquerque, NM)

Patent Classifications (CPCs):: G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES

G - PHYSICS G06 - COMPUTING G06F - ELECTRIC DIGITAL DATA PROCESSING

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G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
G01N21/64 - Fluorescence
G01N23/085 - X-ray absorption fine structure [XAFS], e.g. extended XAFS [EXAFS]
G01N21/35 - using infra-red light
G01N21/31 - Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry {

G - PHYSICS G06 - COMPUTING G06F - ELECTRIC DIGITAL DATA PROCESSING
G06F17/18 - for evaluating statistical data {, e.g. average values, frequency distributions, probability functions, regression analysis

G - PHYSICS G01 - MEASURING G01J - MEASUREMENT OF INTENSITY, VELOCITY, SPECTRAL CONTENT, POLARISATION, PHASE OR PULSE CHARACTERISTICS OF INFRA-RED, VISIBLE OR ULTRA-VIOLET LIGHT
G01J3/28 - Investigating the spectrum
G01J3/42 - Absorption spectrometry

G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
G01N23/083 - the radiation being X-rays

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DOE Contract Number:: AC04-94AL85000

Resource Type:: Patent

Resource Relation:: Patent File Date: 03/28/2016

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING

Citation Formats


                    Van Benthem, Mark, and Ohlhausen, James A. Global analysis peak fitting for chemical spectroscopy data.  United States: N. p., 2020. 
        Web.

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                    Van Benthem, Mark, & Ohlhausen, James A. Global analysis peak fitting for chemical spectroscopy data.  United States.

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                    Van Benthem, Mark, and Ohlhausen, James A. Tue .  
        "Global analysis peak fitting for chemical spectroscopy data".  United States.  https://www.osti.gov/servlets/purl/1632523.

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@article{osti_1632523,

  title        = {Global analysis peak fitting for chemical spectroscopy data},

  author       = {Van Benthem, Mark and Ohlhausen, James A.},

  abstractNote = {The present invention relates to methods for analyzing a chemical sample. For instance, the methods herein allow for global analysis of spectroscopy data in order to extract useful chemical properties from complicated multidimensional data. Such analysis can optionally employ data compression to further expedite computer-implemented computation. In particular, the methods herein provide global analysis of data matrices explained by both linear and non-linear terms.},

  doi          = {},

  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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Keenan, Michael R.; Kotula, Paul G.
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Method for exploiting bias in factor analysis using constrained alternating least squares algorithms
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Title: Global analysis peak fitting for chemical spectroscopy data

Abstract

Citation Formats

Apparatus and system for multivariate spectral analysis patent, June 2003

Visual object appearance modelling using image processing patent, June 2014

Method to analyze remotely sensed spectral data patent, February 2009

Methods for spectral image analysis by exploiting spatial simplicity patent, November 2010

Method for factor analysis of GC/MS data patent, September 2012

Spectral compression algorithms for the analysis of very large multivariate images patent, October 2007

Fast combinatorial algorithm for the solution of linearly constrained least squares problems patent, November 2008

Method of multivariate spectral analysis patent, January 2004

Augmented classical least squares multivariate spectral analysis patent, July 2005

Spatial compression algorithm for the analysis of very large multivariate images patent, July 2008

Method for exploiting bias in factor analysis using constrained alternating least squares algorithms patent, December 2008

Methods for spectral image analysis by exploiting spatial simplicity patent, May 2010

Apparatus and system for multivariate spectral analysis
patent, June 2003

Visual object appearance modelling using image processing
patent, June 2014

Method to analyze remotely sensed spectral data
patent, February 2009

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patent, November 2010

Method for factor analysis of GC/MS data
patent, September 2012

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patent, October 2007

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patent, November 2008

Method of multivariate spectral analysis
patent, January 2004

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patent, July 2005

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