Global analysis peak fitting for chemical spectroscopy data

Van Benthem, Mark; Ohlhausen, James A.

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

Show more

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

Show less

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.

Copy to clipboard


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

Copy to clipboard


                    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.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Patent:

View Patent

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Apparatus and system for multivariate spectral analysis
patent, June 2003

Keenan, Michael R.; Kotula, Paul G.
US Patent Document 6,584,413
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=6584413

Visual object appearance modelling using image processing
patent, June 2014

Hill, Andrew; Jackson, Christopher Brook
US Patent Document 8,761,450
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=8761450

Method to analyze remotely sensed spectral data
patent, February 2009

Stork, Christopher L.; Van Benthem, Mark H.
US Patent Document 7,491,944
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7491944

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

Keenan, Michael R.
US Patent Document 7,840,626
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7840626

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

Van Benthem, Mark H.; Kotula, Paul G.; Keenan, Michael R.
US Patent Document 8,266,197
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=8266197

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

Keenan, Michael R.
US Patent Document 7,283,684
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7283684

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

Van Benthem, Mark H.; Keenan, Michael R.
US Patent Document 7,451,173
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7451173

Method of multivariate spectral analysis
patent, January 2004

Keenan, Michael R.; Kotula, Paul G.
US Patent Document 6,675,106
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=6675106

Augmented classical least squares multivariate spectral analysis
patent, July 2005

Haaland, David M.; Melgaard, David K.
US Patent Document 6,922,645
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=6922645

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

Keenan, Michael R.
US Patent Document 7,400,772
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7400772

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

Keenan, Michael R.
US Patent Document 7,472,153
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7472153

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

Keenan, Michael R.
US Patent Document 7,725,517
URL: http://patft.uspto.gov/netacgi/nph-Parser?patentnumber=7725517

Similar Records in DOE Patents and OSTI.GOV collections:

Electrical signature analysis to quantify human and animal performance on fitness and therapy equipment such as a treadmill

Patent Cox, Daryl F.; Hochanadel, Charles D.; Haynes, Howard D.

The invention is a human and animal performance data acquisition, analysis, and diagnostic system for fitness and therapy devices having an interface box removably disposed on incoming power wiring to a fitness and therapy device, at least one current transducer removably disposed on said interface box for sensing current signals to said fitness and therapy device, and a means for analyzing, displaying, and reporting said current signals to determine human and animal performance on said device using measurable parameters.
Full Text Available
Method of multi-dimensional moment analysis for the characterization of signal peaks

Patent Pfeifer, Kent B; Yelton, William G; Kerr, Dayle R; ...

A method of multi-dimensional moment analysis for the characterization of signal peaks can be used to optimize the operation of an analytical system. With a two-dimensional Peclet analysis, the quality and signal fidelity of peaks in a two-dimensional experimental space can be analyzed and scored. This method is particularly useful in determining optimum operational parameters for an analytical system which requires the automated analysis of large numbers of analyte data peaks. For example, the method can be used to optimize analytical systems including an ion mobility spectrometer that uses a temperature stepped desorption technique for the detection of explosive mixtures.
Full Text Available
Linear fitting of multi-threshold counting data

Patent Simpson, Garth Jason; Muir, Ryan Douglas; Pogranichniy, Nicholas Roman

The present disclosure provides a system and method for efficiently mining multi-threshold measurements acquired using photon counting pixel-array detectors for spectral imaging and diffraction analyses. Images of X-ray intensity as a function of X-ray energy were recorded on a 6 megapixel X-ray photon counting array detector through linear fitting of the measured counts recorded as a function of counting threshold. An analytical model is disclosed for describing the probability density of detected voltage, utilizing fractional photon counting to account for edge/corner effects from voltage plumes that spread across multiple pixels. Three-parameter fits to the model were independently performed for eachmore » « less
Full Text Available
Automated method for the systematic interpretation of resonance peaks in spectrum data

Patent Damiano, Brian [Knoxville, TN]; Wood, Richard T [Knoxville, TN]

A method for spectral signature interpretation. The method includes the creation of a mathematical model of a system or process. A neural network training set is then developed based upon the mathematical model. The neural network training set is developed by using the mathematical model to generate measurable phenomena of the system or process based upon model input parameter that correspond to the physical condition of the system or process. The neural network training set is then used to adjust internal parameters of a neural network. The physical condition of an actual system or process represented by the mathematical modelmore » « less
Full Text Available
Automatic peak interval, relative volatility, and relative amplitude detection in high-volume temporal data

Patent Ochoa, Edward M.; Czuchlewski, Kristina Rodriguez

Various technologies pertaining to automatic relative volatility and relative amplitude detection are described herein. A spectral density of a geospatial temporal dataset is computed, and one or more frequencies of the dataset are identified. A volatility period of interest is calculated based upon the frequencies, and volatility thresholds are computed based upon the volatility period of interest. One or more periods of potential interest are detected in the dataset based upon the geospatial temporal data and the volatility thresholds. An indication of the periods of interest, an occurrence of an event captured in the dataset, or a prediction of anmore » « less
Full Text Available

Similar Records

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

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