Articles producció científica> Enginyeria Electrònica, Elèctrica i Automàtica

Compound identification in gas chromatography/mass spectrometry-based metabolomics by blind source separation

  • Identification data

    Identifier: imarina:9282564
  • Authors:

    Domingo-Almenara X
    Perera A
    Ramírez N
    Cañellas N
    Correig X
    Brezmes J
    Journal Of Chromatography a
    10.1016/j.chroma.2015.07.044
    Journal Of Chromatography a. 1409 226-233
  • Others:

    Author, as appears in the article.: Domingo-Almenara X; Perera A; Ramírez N; Cañellas N; Correig X; Brezmes J
    Department: Enginyeria Electrònica, Elèctrica i Automàtica
    URV's Author/s: Brezmes Llecha, Jesús Jorge / Cañellas Alberich, Nicolau / Correig Blanchar, Francesc Xavier
    Keywords: Urine level Urine Urea blood level Urea Tyrosine Trimethylsilyl derivative Threonine Serine Separation technique Regression analysis Proline Process optimization Process development Priority journal Principal component analysis Phenylalanine Orthogonal signals Orthogonal signal deconvolution Ornithine Nonhuman Multivariate curve resolution alternating least-squares Multivariate curve resolution Multivariate analysis Methionine Metabolomics Metabolome Measurement accuracy Mass spectrometry Mass fragmentography Leucine Least-squares analysis Least squares regression Ketoglutaric acids Isoleucine Inositol Independent components Independent component regression Independent component analysis(ica) Independent component analysis Humans Human Glycine Gas chromatography/mass spectrometry Gas chromatography-mass spectrometry Gas chromatography Cysteine Controlled study Compound deconvolution Citric acid Cholesterol Chemical compound Blood Blind source separation Aspartic acid Article Analytic method Amino acids Amino acid blood level Amino acid Alternating least square Alpha-ketoglutaric acid Algorithms Algorithm 2 oxoglutaric acid multivariate curve resolution metabolomics mass spectrometry independent component analysis compound deconvolution
    Abstract: Metabolomics GC-MS samples involve high complexity data that must be effectively resolved to produce chemically meaningful results. Multivariate curve resolution-alternating least squares (MCR-ALS) is the most frequently reported technique for that purpose. More recently, independent component analysis (ICA) has been reported as an alternative to MCR. Those algorithms attempt to infer a model describing the observed data and, therefore, the least squares regression used in MCR assumes that the data is a linear combination of that model. However, due to the high complexity of real data, the construction of a model to describe optimally the observed data is a critical step and these algorithms should prevent the influence from outlier data. This study proves independent component regression (ICR) as an alternative for GC-MS compound identification. Both ICR and MCR though require least squares regression to correctly resolve the mixtures. In this paper, a novel orthogonal signal deconvolution (OSD) approach is introduced, which uses principal component analysis to determine the compound spectra. The study includes a compound identification comparison between the results by ICA-OSD, MCR-OSD, ICR and MCR-ALS using pure standards and human serum samples. Results shows that ICR may be used as an alternative to multivariate curve methods, as ICR efficiency is comparable to MCR-ALS. Also, the study demonstrates that the proposed OSD approach achieves greater spectral resolution accuracy than the traditional least squares approach when compounds elute under undue interference of biological matrices. © 2015 Elsevier B.V.
    Thematic Areas: Zootecnia / recursos pesqueiros Química Organic chemistry Nutrição Medicine (miscellaneous) Medicina veterinaria Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine Farmacia Engenharias ii Engenharias i Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Ciência de alimentos Chemistry, analytical Biotecnología Biodiversidade Biochemistry Biochemical research methods Analytical chemistry
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: jesus.brezmes@urv.cat xavier.correig@urv.cat nicolau.canyellas@urv.cat
    Author identifier: 0000-0002-7704-8550 0000-0002-6902-3054 0000-0003-4856-8132
    Record's date: 2024-07-20
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://www.sciencedirect.com/science/article/abs/pii/S0021967315010122
    Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Journal Of Chromatography a. 1409 226-233
    APA: Domingo-Almenara X; Perera A; Ramírez N; Cañellas N; Correig X; Brezmes J (2015). Compound identification in gas chromatography/mass spectrometry-based metabolomics by blind source separation. Journal Of Chromatography a, 1409(), 226-233. DOI: 10.1016/j.chroma.2015.07.044
    Article's DOI: 10.1016/j.chroma.2015.07.044
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2015
    Publication Type: Journal Publications
  • Keywords:

    Analytical Chemistry,Biochemical Research Methods,Biochemistry,Chemistry, Analytical,Medicine (Miscellaneous),Organic Chemistry
    Urine level
    Urine
    Urea blood level
    Urea
    Tyrosine
    Trimethylsilyl derivative
    Threonine
    Serine
    Separation technique
    Regression analysis
    Proline
    Process optimization
    Process development
    Priority journal
    Principal component analysis
    Phenylalanine
    Orthogonal signals
    Orthogonal signal deconvolution
    Ornithine
    Nonhuman
    Multivariate curve resolution alternating least-squares
    Multivariate curve resolution
    Multivariate analysis
    Methionine
    Metabolomics
    Metabolome
    Measurement accuracy
    Mass spectrometry
    Mass fragmentography
    Leucine
    Least-squares analysis
    Least squares regression
    Ketoglutaric acids
    Isoleucine
    Inositol
    Independent components
    Independent component regression
    Independent component analysis(ica)
    Independent component analysis
    Humans
    Human
    Glycine
    Gas chromatography/mass spectrometry
    Gas chromatography-mass spectrometry
    Gas chromatography
    Cysteine
    Controlled study
    Compound deconvolution
    Citric acid
    Cholesterol
    Chemical compound
    Blood
    Blind source separation
    Aspartic acid
    Article
    Analytic method
    Amino acids
    Amino acid blood level
    Amino acid
    Alternating least square
    Alpha-ketoglutaric acid
    Algorithms
    Algorithm
    2 oxoglutaric acid
    multivariate curve resolution
    metabolomics
    mass spectrometry
    independent component analysis
    compound deconvolution
    Zootecnia / recursos pesqueiros
    Química
    Organic chemistry
    Nutrição
    Medicine (miscellaneous)
    Medicina veterinaria
    Medicina ii
    Medicina i
    Materiais
    Interdisciplinar
    Geociências
    General medicine
    Farmacia
    Engenharias ii
    Engenharias i
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências agrárias i
    Ciência de alimentos
    Chemistry, analytical
    Biotecnología
    Biodiversidade
    Biochemistry
    Biochemi
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