Pixel-based analysis of comprehensive two-dimensional gas chromatograms (color plots) of petroleum: a tutorial.

We demonstrate how to process comprehensive two-dimensional gas chromatograms (GC × GC chromatograms) to remove nonsample information (artifacts), including background and retention time shifts. We also demonstrate how this, combined with further reduction of the influence of irrelevant information, allows for data analysis without integration or peak deconvolution (pixel-based analysis).

[1]  G. Tomasi,et al.  Practical aspects of chemometrics for oil spill fingerprinting. , 2007, Journal of chromatography. A.

[2]  G. Tomasi,et al.  A novel approach for characterization of polycyclic aromatic hydrocarbon (PAH) pollution patterns in sediments from Guanabara Bay, Rio de Janeiro, Brazil. , 2010, Environmental pollution.

[3]  P. A. Taylor,et al.  Synchronization of batch trajectories using dynamic time warping , 1998 .

[4]  R. Prins,et al.  Hydrodesulfurization of dibenzothiophene and its hydrogenated intermediates over sulfided Mo/γ-Al2O3 , 2008 .

[5]  J. Pawliszyn,et al.  Solid phase microextraction coupled with comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry for high-resolution metabolite profiling in apples: implementation of structured separations for optimization of sample preparation procedure in complex samples. , 2012, Journal of chromatography. A.

[6]  R. Zimmermann,et al.  Application of comprehensive two-dimensional gas chromatography mass spectrometry and different types of data analysis for the investigation of cigarette particulate matter. , 2008, Journal of separation science.

[7]  Rolf Danielsson,et al.  Matched filtering with background suppression for improved quality of base peak chromatograms and mass spectra in liquid chromatography - mass spectrometry , 2002 .

[8]  T. Hyötyläinen,et al.  Quantitative aspects in comprehensive two-dimensional gas chromatography. , 2007, Journal of chromatography. A.

[9]  Integration parameters and their effects on quantitative results with two-step peak summation quantitation in comprehensive two-dimensional gas chromatography. , 2012, Journal of chromatography. A.

[10]  Peter J. Schoenmakers,et al.  Nomenclature and conventions in comprehensive multidimensional chromatography , 2003 .

[11]  Richard B. Gaines,et al.  Analysis of water samples for trace levels of oxygenate and aromatic compounds using headspace solid-phase microextraction and comprehensive two-dimensional gas chromatography †‡ , 1998 .

[12]  A. Tas,et al.  Novel system for classifying chromatographic applications, exemplified by comprehensive two-dimensional gas chromatography and multivariate analysis. , 2005, Journal of chromatography. A.

[13]  Jamin C. Hoggard,et al.  Review of chemometric analysis techniques for comprehensive two dimensional separations data. , 2012, Journal of chromatography. A.

[14]  Rolf Danielsson,et al.  Exploring liquid chromatography–mass spectrometry fingerprints of urine samples from patients with prostate or urinary bladder cancer , 2011 .

[15]  Jamin C. Hoggard,et al.  Comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry analysis of metabolites in fermenting and respiring yeast cells. , 2006, Analytical chemistry.

[16]  U. Brinkman,et al.  Comprehensive two-dimensional gas chromatography: a powerful and versatile analytical tool. , 2003, Journal of chromatography. A.

[17]  K. Brown,et al.  Influence of soil environment on biodegradation of a refinery and a petrochemical sludge , 1983 .

[18]  Werner Welthagen,et al.  Comprehensive two-dimensional gas chromatography–time-of-flight mass spectrometry (GC × GC-TOF) for high resolution metabolomics: biomarker discovery on spleen tissue extracts of obese NZO compared to lean C57BL/6 mice , 2005, Metabolomics.

[19]  J. Carstensen,et al.  Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised warping , 1998 .

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

[21]  K. Markides,et al.  Chromatographic alignment by warping and dynamic programming as a pre-processing tool for PARAFAC modelling of liquid chromatography-mass spectrometry data. , 2002, Journal of chromatography. A.

[22]  Vincent Mazet,et al.  Background removal from spectra by designing and minimising a non-quadratic cost function , 2005 .

[23]  G. Vanermen,et al.  Application of comprehensive two-dimensional gas chromatography for the assessment of oil contaminated soils. , 2006, Journal of chromatography. A.

[24]  Giorgio Tomasi,et al.  Chemical fingerprinting of petroleum biomarkers using time warping and PCA. , 2005, Environmental science & technology.

[25]  R. A. van den Berg,et al.  Centering, scaling, and transformations: improving the biological information content of metabolomics data , 2006, BMC Genomics.

[26]  A. Savitzky,et al.  Smoothing and Differentiation of Data by Simplified Least Squares Procedures. , 1964 .

[27]  J. H. Christensen,et al.  Source identification of petroleum hydrocarbons in soil and sediments from Iguaçu River Watershed, Paraná, Brazil using the CHEMSIC method (CHEMometric analysis of Selected Ion Chromatograms). , 2012, Journal of chromatography. A.

[28]  Joseph V. Mullin,et al.  Using systematic and comparative analytical data to identify the source of an unknown oil on contaminated birds , 1997 .

[29]  F Savorani,et al.  icoshift: A versatile tool for the rapid alignment of 1D NMR spectra. , 2010, Journal of magnetic resonance.

[30]  H. Cartwright,et al.  Application of fast Fourier transform cross-correlation for the alignment of large chromatographic and spectral datasets. , 2005, Analytical chemistry.

[31]  R Zimmermann,et al.  Application of two-dimensional gas chromatography combined with pixel-based chemometric processing for the chemical profiling of illicit drug samples. , 2008, Journal of chromatography. A.

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

[33]  Ole Andersen,et al.  Multivariate statistical methods for evaluating biodegradation of mineral oil. , 2005, Journal of chromatography. A.

[34]  Giorgio Tomasi,et al.  Integrated methodology for forensic oil spill identification. , 2004, Environmental science & technology.

[35]  J. H. Christensen,et al.  Automated peak extraction and quantification in chromatography with multichannel detectors. , 2012, Analytical chemistry.

[36]  H. Yang,et al.  The chemistry of selective ring-opening catalysts , 2005 .

[37]  M. Orešič,et al.  Drug metabolome of the simvastatin formed by human intestinal microbiota in vitro. , 2011, Molecular bioSystems.

[38]  J. Bernhardt,et al.  Profiling analysis of volatile compounds from fruits using comprehensive two-dimensional gas chromatography and image processing techniques. , 2010, Journal of chromatography. A.

[39]  Charles Buck,et al.  Comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry peak sorting algorithm. , 2008, Journal of chromatography. A.

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

[41]  R. Bro,et al.  Centering and scaling in component analysis , 2003 .

[42]  Hicham Noçairi,et al.  Combination of dynamic time warping and multivariate analysis for the comparison of comprehensive two-dimensional gas chromatograms: application to plant extracts. , 2009, Journal of chromatography. A.