Multivariate curve resolution combined with gas chromatography to enhance analytical separation in complex samples: a review.

This review describes the major advantages and pitfalls of iterative and non-iterative multivariate curve resolution (MCR) methods combined with gas chromatography (GC) data using literature published since 2000 and highlighting the most important combinations of GC coupled to mass spectrometry (GC-MS) and comprehensive two-dimensional gas chromatography with flame ionization detection (GC×GC-FID) and coupled to mass spectrometry (GC×GC-MS). In addition, a brief summary of some pre-processing strategies will be discussed to correct common issues in GC, such as retention time shifts and baseline/background contributions. Additionally, algorithms such as evolving factor analysis (EFA), heuristic evolving latent projection (HELP), subwindow factor analysis (SFA), multivariate curve resolution-alternating least squares (MCR-ALS), positive matrix factorization (PMF), iterative target transformation factor analysis (ITTFA) and orthogonal projection resolution (OPR) will be described in this paper. Even more, examples of applications to food chemistry, lipidomics and medicinal chemistry, as well as in essential oil research, will be shown. Lastly, a brief illustration of the MCR method hierarchy will also be presented.

[1]  C. Astorga,et al.  Semicontinuous GC analysis and receptor modelling for source apportionment of ozone precursor hydrocarbons in Bresso, Milan, 2003. , 2005, Journal of chromatography. A.

[2]  R. Freeman.  High resolution gas chromatography , 1981 .

[3]  J. Phillips,et al.  Separation orthogonality in temperature-programmed comprehensive two-dimensional gas chromatography. , 1996, Analytical chemistry.

[4]  M. Jalali-Heravi,et al.  Analysis of Iranian rosemary essential oil: application of gas chromatography-mass spectrometry combined with chemometrics. , 2011, Journal of chromatography. A.

[5]  Hongdong Li,et al.  Identification of free fatty acids profiling of type 2 diabetes mellitus and exploring possible biomarkers by GC–MS coupled with chemometrics , 2010, Metabolomics.

[6]  G. Kateman,et al.  Multicomponent self-modelling curve resolution in high-performance liquid chromatography by iterative target transformation analysis , 1985 .

[7]  R. Brereton,et al.  Application of evolving factor analysis to on-flow LC-NMR data using spectral windows , 2005 .

[8]  Z. Stojek,et al.  Modification of electrode surfaces: deposition of thin layers of polypyrrole--Au nanoparticle materials using a combination of interphase synthesis and dip-in method. , 2010, Analytical chemistry.

[9]  Min Zhang,et al.  Two-dimensional correlation optimized warping algorithm for aligning GC x GC-MS data. , 2008, Analytical chemistry.

[10]  Xueguang Shao,et al.  Resolving multi-component overlapping GC-MS signals by immune algorithms , 2009 .

[11]  Bing Wang,et al.  An optimal peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry using mixture similarity measure , 2011, Bioinform..

[12]  Dwight R Stoll,et al.  Fast, comprehensive two-dimensional liquid chromatography. , 2007, Journal of chromatography. A.

[13]  Joe M. Davis,et al.  Statistical theory of component overlap in multicomponent chromatograms , 1983 .

[14]  Yi-Zeng Liang,et al.  Fingerprint developing of coffee flavor by gas chromatography-mass spectrometry and combined chemometrics methods. , 2007, Analytica chimica acta.

[15]  Marcio Pozzobon Pedroso,et al.  Quantitative analysis of essential oils in perfume using multivariate curve resolution combined with comprehensive two-dimensional gas chromatography. , 2011, Analytica chimica acta.

[16]  J. Beens,et al.  Comprehensive two-dimensional gas chromatography: a hyphenated method with strong coupling between the two dimensions. , 1999, Journal of chromatography. A.

[17]  Rasmus Bro,et al.  A novel strategy for solving matrix effect in three-way data using parallel profiles with linear dependencies. , 2007, Analytica chimica acta.

[18]  Johanna Smeyers-Verbeke,et al.  Handbook of Chemometrics and Qualimetrics: Part A , 1997 .

[19]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[20]  Yizeng Liang,et al.  Heuristic evolving latent projections: resolving two-way multicomponent data. 1. Selectivity, latent-projective graph, datascope, local rank, and unique resolution , 1992 .

[21]  A. Robinson,et al.  Apportioning black carbon to sources using highly time-resolved ambient measurements of organic molecular markers in Pittsburgh , 2009 .

[22]  P. Hopke,et al.  Characterization of non-methane volatile organic compounds sources in Houston during 2001 using positive matrix factorization , 2005 .

[23]  T. Khayamian,et al.  Comparison of three multi-way models for resolving and quantifying bifenthrin and tetramethrin using gas chromatography–mass spectrometry , 2009 .

[24]  Desire L. Massart,et al.  Algorithm for the assessment of peak purity in liquid chromatography with photodiode-array detection , 1994 .

[25]  Yi-Zeng Liang,et al.  Comparison of the volatile constituents of Artemisia capillaris from different locations by gas chromatography-mass spectrometry and projection method. , 2004, Journal of chromatography. A.

[26]  R. Manne.  On the resolution problem in hyphenated chromatography , 1995 .

[27]  R. Poppi,et al.  Quantitative analysis by comprehensive two-dimensional gas chromatography using interval Multi-way Partial Least Squares calibration. , 2011, Talanta.

[28]  B. Kowalski,et al.  Selectivity, local rank, three‐way data analysis and ambiguity in multivariate curve resolution , 1995 .

[29]  Mehdi Jalali-Heravi,et al.  Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques. , 2006, Journal of chromatography. A.

[30]  H. Sebastian Seung,et al.  Learning the parts of objects by non-negative matrix factorization , 1999, Nature.

[31]  E. Zellers,et al.  Chemometric analysis of gas chromatographic peaks measured with a microsensor array: Methodology and performance assessment , 2009 .

[32]  Bill Winniford,et al.  Comprehensive two-dimensional gas chromatography using liquid nitrogen modulation: set-up and applications. , 2003, Journal of chromatography. A.

[33]  Yizeng Liang,et al.  Resolving co-eluting chromatographic patterns by means of dissimilarity analysis in iterative target transformation factor analysis. , 2011, Journal of chromatography. A.

[34]  S. Rutan,et al.  Chemometric Resolution and Quantification of Four-Way Data Arising from Comprehensive 2D-LC-DAD Analysis of Human Urine. , 2011, Chemometrics and intelligent laboratory systems : an international journal sponsored by the Chemometrics Society.

[35]  W. Windig,et al.  Interactive self-modeling mixture analysis , 1991 .

[36]  R. Bro.  PARAFAC. Tutorial and applications , 1997 .

[37]  Richard G Brereton,et al.  Application of multivariate curve resolution methods to on-flow LC-NMR. , 2005, Journal of chromatography. A.

[38]  Kevin J Johnson,et al.  Classification of gasoline data obtained by gas chromatography using a piecewise alignment algorithm combined with feature selection and principal component analysis. , 2005, Journal of chromatography. A.

[39]  M. Jalali-Heravi,et al.  Recent trends in application of multivariate curve resolution approaches for improving gas chromatography-mass spectrometry analysis of essential oils. , 2011, Talanta: The International Journal of Pure and Applied Analytical Chemistry.

[40]  Lunzhao Yi,et al.  Comparative analysis of essential oil components in Pericarpium Citri Reticulatae Viride and Pericarpium Citri Reticulatae by GC-MS combined with chemometric resolution method. , 2008, Journal of pharmaceutical and biomedical analysis.

[41]  P. Eilers.  Parametric time warping. , 2004, Analytical chemistry.

[42]  Yizeng Liang,et al.  GC–MS Combined with Chemometrics for Analysis of the Components of the Essential Oils of Sweet Potato Leaves , 2010 .

[43]  Yi-Zeng Liang,et al.  On simplex-based method for self-modeling curve resolution of two-way data , 2003 .

[44]  P. Paatero,et al.  Positive matrix factorization: A non-negative factor model with optimal utilization of error estimates of data values† , 1994 .

[45]  U.A.Th. Brinkman,et al.  Recent developments in comprehensive two-dimensional gas chromatography (GC × GC): I. Introduction and instrumental set-up , 2006 .

[46]  Yizeng Liang,et al.  Comparative analysis of the volatile components in cut tobacco from different locations with gas chromatography-mass spectrometry (GC-MS) and combined chemometric methods. , 2006, Analytica chimica acta.

[47]  W. Cai,et al.  Sequential extraction of mass spectra and chromatographic profiles from overlapping gas chromatography-mass spectroscopy signals. , 2008, Journal of chromatography. A.

[48]  R. Synovec,et al.  Objective data alignment and chemometric analysis of comprehensive two-dimensional separations with run-to-run peak shifting on both dimensions. , 2001, Analytical chemistry.

[49]  B. Grung,et al.  A rank annihilation approach to reducing the scan-effect in gas chromatography-mass spectrometry data. , 2009, Analytica chimica acta.

[50]  Yi-Zeng Liang,et al.  Principles and methodologies in self-modeling curve resolution , 2004 .

[51]  Tonghua Li,et al.  Overlapping spectra resolution using non-negative matrix factorization. , 2005, Talanta.

[52]  M. Maeder.  Evolving factor analysis for the resolution of overlapping chromatographic peaks , 1987 .

[53]  Yizeng Liang,et al.  Analyzing of the volatile chemical constituents in Artemisia capillaris herba by GC-MS and correlative chemometric resolution methods. , 2004, Journal of pharmaceutical and biomedical analysis.

[54]  Yi-Zeng Liang,et al.  Subwindow factor analysis , 1999 .

[55]  W. Cai,et al.  Rapid analysis of multicomponent pesticide mixture by GC-MS with the aid of chemometric resolution. , 2011, Talanta.

[56]  S. Reimann,et al.  Statistical analysis of anthropogenic non-methane VOC variability at a European background location (Jungfraujoch, Switzerland) , 2009 .

[57]  Jian-Hui Jiang,et al.  Evolving window orthogonal projections method for two-way data resolution , 1999 .

[58]  Yi-Zeng Liang,et al.  Comparison of the volatile constituents of different parts of Cortex magnolia officinalis by GC-MS combined with chemometric resolution method. , 2009, Journal of separation science.

[59]  L. Mondello,et al.  Multidimensional Tandem Capillary Gas Chromatography System for the Analysis of Real Complex Samples. Part I: Development of a Fully Automated Tandem Gas Chromatography System , 1998 .

[60]  H. Gampp,et al.  Calculation of equilibrium constants from multiwavelength spectroscopic data-IV Model-free least-squares refinement by use of evolving factor analysis. , 1986, Talanta.

[61]  Hadi Parastar,et al.  Self-modeling curve resolution techniques applied to comparative analysis of volatile components of Iranian saffron from different regions. , 2010, Analytica chimica acta.

[62]  G. Scheffknecht,et al.  Wood smoke as a source of particle-phase organic compounds in residential areas , 2009 .

[63]  H. R. Keller,et al.  Heuristic evolving latent projections: resolving two-way multicomponent data. 2. Detection and resolution of minor constituents , 1992 .

[64]  Hadi Parastar,et al.  Is independent component analysis appropriate for multivariate resolution in analytical chemistry , 2012 .

[65]  Age K Smilde,et al.  Quantitative analysis of target components by comprehensive two-dimensional gas chromatography. , 2003, Journal of chromatography. A.

[66]  Erkki J. Karjalainen,et al.  Component reconstruction in the primary space of spectra and concentrations. Alternating regression and related direct methods , 1991 .

[67]  Edmund R. Malinowski,et al.  Investigation of window factor analysis and matrix regression analysis in chromatography , 1993 .

[68]  Hadi Parastar,et al.  Towards obtaining more information from gas chromatography-mass spectrometric data of essential oils: an overview of mean field independent component analysis. , 2010, Journal of chromatography. A.

[69]  T. Górecki,et al.  The evolution of comprehensive two-dimensional gas chromatography (GC x GC). , 2004, Journal of separation science.

[70]  J. Giddings.  Sample dimensionality: a predictor of order-disorder in component peak distribution in multidimensional separation. , 1995, Journal of chromatography. A.

[71]  Qi Zhang,et al.  Characterization and source apportionment of water-soluble organic matter in atmospheric fine particles (PM2.5) with high-resolution aerosol mass spectrometry and GC-MS. , 2011, Environmental science & technology.

[72]  Hadi Parastar,et al.  Development of a method for analysis of Iranian damask rose oil: combination of gas chromatography-mass spectrometry with Chemometric techniques. , 2008, Analytica chimica acta.

[73]  Chau Foo-tim,et al.  Chemical characterization of essential oil in Rhizoma asarum from different sources using GC‐MS with resolution improved by data processing techniques , 2006 .

[74]  Foo-Tim Chau,et al.  Analytical comparison of different parts of Radix Angelicae Sinensis by gas chromatography coupled with mass spectrometry. , 2008, Journal of chromatography. A.

[75]  M. Leuchner,et al.  VOC source–receptor relationships in Houston during TexAQS-II , 2009 .

[76]  Romà Tauler,et al.  A graphical user-friendly interface for MCR-ALS: a new tool for multivariate curve resolution in MATLAB , 2005 .

[77]  Rasmus Bro,et al.  Solving fundamental problems in chromatographic analysis , 2008, Analytical and bioanalytical chemistry.

[78]  Eric R. Ziegel,et al.  Handbook of Chemometrics and Qualimetrics, Part B , 2000, Technometrics.

[79]  Hadi Parastar,et al.  Comprehensive two-dimensional gas chromatography (GC × GC) retention time shift correction and modeling using bilinear peak alignment, correlation optimized shifting and multivariate curve resolution , 2012 .

[80]  Santiago Marco,et al.  Hard modeling Multivariate Curve Resolution using LASSO: Application to Ion , 2010 .

[81]  Yi-Zeng Liang,et al.  Determination of the volatile chemical constituents of Notoptergium incium by gas chromatography-mass spectrometry and iterative or non-iterative chemometrics resolution methods. , 2003, Journal of chromatography. A.

[82]  R. Shrager.  Chemical transitions measured by Spectra and resolved using singular value decomposition , 1986 .

[83]  Scott C. Herndon,et al.  Measurements of volatile organic compounds at a suburban ground site (T1) in Mexico City during the MILAGRO 2006 campaign: measurement comparison, emission ratios, and source attribution , 2010 .

[84]  Robert L. Grob,et al.  Modern Practice of Gas Chromatography , 1995 .

[85]  P. Gemperline,et al.  Advantages of soft versus hard constraints in self-modeling curve resolution problems. Alternating least squares with penalty functions. , 2003, Analytical chemistry.

[86]  Fang Zhang,et al.  Resolution of multicomponent overlapped peaks A comparison of several curve resolution methods. , 2006, Talanta.

[87]  Frans van den Berg,et al.  Correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data , 2004 .

[88]  J. R. Torres-Lapasió,et al.  Resolution of multicomponent peaks by orthogonal projection approach, positive matrix factorization and alternating least squares , 2000 .

[89]  Yizeng Liang,et al.  Detection and use of selective ions for providing initial estimates of the concentration vectors in iterative target transformation factor analysis. , 2010, Journal of chromatography. A.

[90]  A. Goldstein,et al.  Major components of atmospheric organic aerosol in southern California as determined by hourly measurements of source marker compounds , 2010 .

[91]  R. Tauler,et al.  Application of non-linear optimization methods to the estimation of multivariate curve resolution solutions and of their feasible band boundaries in the investigation of two chemical and environmental simulated data sets. , 2007, Analytica chimica acta.

[92]  R. Brereton,et al.  Evaluation of chemometric methods for determining the number and position of components in high-performance liquid chromatography detected by diode array detector and on-flow 1H nuclear magnetic resonance spectroscopy , 2003 .

[93]  Yizeng Liang,et al.  Combination of GC‐MS with local resolution for determining volatile components in si‐wu decoction , 2003 .

[94]  Luis A. Sarabia,et al.  Three-way models and detection capability of a gas chromatography–mass spectrometry method for the determination of clenbuterol in several biological matrices: the 2002/657/EC European Decision , 2004 .

[95]  K. Héberger,et al.  Supervised pattern recognition in food analysis. , 2007, Journal of chromatography. A.

[96]  R. Tauler,et al.  Three-way data analysis applied to multispectroscopic monitoring of protein folding , 2001 .

[97]  J. S. Ribeiro,et al.  Prediction of sensory properties of Brazilian Arabica roasted coffees by headspace solid phase microextraction-gas chromatography and partial least squares. , 2009, Analytica chimica acta.

[98]  Y. Qi,et al.  Determination of the Volatile Oil of Magnolia biondii Pamp by GC–MS Combined with Chemometric Techniques , 2009 .

[99]  Paul J. Gemperline,et al.  A priori estimates of the elution profiles of the pure components in overlapped liquid chromatography peaks using target factor analysis , 1984, J. Chem. Inf. Comput. Sci..

[100]  Yizeng Liang,et al.  Quantification of target components in complex mixtures using alternative moving window factor analysis and two-step iterative constraint method. , 2008, Talanta.

[101]  R. Tauler.  Multivariate curve resolution applied to second order data , 1995 .

[102]  Jim Luong,et al.  Developments in stationary phase technology for gas chromatography , 2002 .

[103]  P. Marriott,et al.  Comparative qualitative analysis of nonylphenol isomers by gas chromatography-mass spectrometry combined with chemometric resolution. , 2010, Journal of chromatography. A.

[104]  P. Marriott,et al.  Retention time reproducibility in comprehensive two-dimensional gas chromatography using cryogenic modulation , 2002 .

[105]  R. Tauler,et al.  Uniqueness and rotation ambiguities in Multivariate Curve Resolution methods , 2011 .

[106]  Rasmus Bro,et al.  Automated alignment of chromatographic data , 2006 .

[107]  Yi-Zeng Liang,et al.  Comparative analysis of volatile components from Clematis species growing in China. , 2007, Analytica chimica acta.

[108]  G. Christian.  Dynamics of Chromatography. Part I. Principles and Theory , 1966 .

[109]  M. Esteban,et al.  Parametric signal fitting by gaussian peak adjustment: a new multivariate curve resolution method for non-bilinear voltammetric measurements. , 2011, Analytica chimica acta.

[110]  Yizeng Liang,et al.  Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils. , 2005, Journal of chromatography. A.

[111]  A novel approach of initial vectors construction in iterative target transformation factor analysis. , 2006, Talanta.

[112]  Romà Tauler,et al.  Chemometrics applied to unravel multicomponent processes and mixtures: Revisiting latest trends in multivariate resolution , 2003 .

[113]  Yi-Zeng Liang,et al.  Comparing chemical fingerprints of herbal medicines using modified window target-testing factor analysis , 2005, Analytical and bioanalytical chemistry.

[114]  D. Rood.  The Troubleshooting and Maintenance Guide for Gas Chromatographers , 2007 .

[115]  Maryam Vosough,et al.  Second-order standard addition for deconvolution and quantification of fatty acids of fish oil using GC-MS. , 2007, Talanta.

[116]  Margaret Werner-Washburne,et al.  BMC Bioinformatics BioMed Central Methodology article Multivariate curve resolution of time course microarray data , 2006 .

[117]  N. Davies.  Gas chromatographic retention indices of monoterpenes and sesquiterpenes on methyl silicon and Carbowax 20M phases , 1990 .

[118]  P. Marriott,et al.  Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography. , 2002, Journal of chromatography. A.

[119]  Maryam Vosough,et al.  Using mean field approach independent component analysis to fatty acid characterization with overlapped GC-MS signals. , 2007, Analytica chimica acta.

[120]  M. Jalali-Heravi,et al.  Use of gas chromatography-mass spectrometry combined with resolution methods to characterize the essential oil components of Iranian cumin and caraway. , 2007, Journal of chromatography. A.

[121]  Hadi Parastar,et al.  Assessment of the co-elution problem in gas chromatography-mass spectrometry using non-linear optimization techniques , 2010 .

[122]  B. W. Wright,et al.  A comprehensive two-dimensional retention time alignment algorithm to enhance chemometric analysis of comprehensive two-dimensional separation data. , 2005, Analytical chemistry.

[123]  Desire L. Massart,et al.  Resolution of multicomponent overlapped peaks by the orthogonal projection approach, evolving factor analysis and window factor analysis , 1997 .

[124]  M. Pedroso,et al.  Identification of volatiles from pineapple (Ananas comosus L.) pulp by comprehensive two-dimensional gas chromatography and gas chromatography/mass spectrometry. , 2011, Journal of separation science.

[125]  Yi-Zeng Liang,et al.  Diagnosis and resolution of multiwavelength chromatograms by rank map, orthogonal projections and sequential rank analysis , 1994 .

[126]  M. Maeder,et al.  Resolving factor analysis. , 2001, Analytical chemistry.

[127]  Guoqing Wang,et al.  Independent component analysis and its applications in signal processing for analytical chemistry , 2008 .

[128]  F. Gong,et al.  Gas chromatography-mass spectrometry and chemometric resolution applied to the determination of essential oils in Cortex cinnamomi. , 2001, Journal of chromatography. A.

[129]  Hadi Parastar,et al.  MCRC software: A tool for chemometric analysis of two-way chromatographic data , 2010 .

[130]  Feng Gan,et al.  Resolving batch chromatographic overlapping peaks of flavoring essence using stepwise key spectrum selection. , 2011, Journal of chromatography. A.

[131]  M. Jalali-Heravi,et al.  Characterization and determination of fatty acids in fish oil using gas chromatography-mass spectrometry coupled with chemometric resolution techniques. , 2004, Journal of chromatography. A.

[132]  E. Karjalainen.  The spectrum reconstruction problem: use of alternating regression for unexpected spectral components in two-dimensional spectroscopies , 1989 .

[133]  Yizeng Liang,et al.  Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods , 2010 .

[134]  Hadi Parastar,et al.  Resolution and quantification of complex mixtures of polycyclic aromatic hydrocarbons in heavy fuel oil sample by means of GC × GC-TOFMS combined to multivariate curve resolution. , 2011, Analytical chemistry.

[135]  Qing-Song Xu,et al.  Alternative moving window factor analysis for comparison analysis between complex chromatographic data. , 2006, Journal of chromatography. A.

[136]  Qingsong Xu,et al.  ON THE EQUIVALENCE OF WINDOW FACTOR ANALYSIS AND ORTHOGONAL PROJECTION RESOLUTION , 1999 .