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Author: Kelsey Leigh Berrier
Publisher:
ISBN:
Category :
Languages : en
Pages : 223
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Book Description
One- and two-dimensional gas chromatography coupled with mass spectrometry provides an enormous amount of quantitative data describing the chemical composition of complex samples. Besides quantification and identification of analytes, common analysis goals include classifying samples or predicting sample properties based upon the chemical information contained in the chromatographic data. The chemometric modeling techniques used to accomplish these goals often benefit from the removal of redundant or irrelevant chromatographic variables, which is achieved by feature selection. This dissertation presents several research studies detailing advances in and applications of feature selection applied to one- and two-dimensional gas chromatography with mass spectrometric detection. The two-dimensional mass cluster method was evaluated as a peak detection algorithm using simulations of gas chromatography coupled with time-of-flight mass spectrometry (GC-TOFMS) data under varying sample and separation complexity. An unsupervised feature selection method based on variance thresholding was applied to simulated GC-MS chromatograms and a previously studied yeast metabolome dataset. A successful application of partial least squares (PLS) regression analysis to comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS) for the prediction of bulk physical properties of kerosene-based fuels is included to demonstrate a case where feature selection was not required. Finally, supervised feature selection was implemented on GCxGC-TOFMS data of rocket fuels to aid in the prediction of fuel thermal integrity by PLS.
Author: Kelsey Leigh Berrier
Publisher:
ISBN:
Category :
Languages : en
Pages : 223
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Book Description
One- and two-dimensional gas chromatography coupled with mass spectrometry provides an enormous amount of quantitative data describing the chemical composition of complex samples. Besides quantification and identification of analytes, common analysis goals include classifying samples or predicting sample properties based upon the chemical information contained in the chromatographic data. The chemometric modeling techniques used to accomplish these goals often benefit from the removal of redundant or irrelevant chromatographic variables, which is achieved by feature selection. This dissertation presents several research studies detailing advances in and applications of feature selection applied to one- and two-dimensional gas chromatography with mass spectrometric detection. The two-dimensional mass cluster method was evaluated as a peak detection algorithm using simulations of gas chromatography coupled with time-of-flight mass spectrometry (GC-TOFMS) data under varying sample and separation complexity. An unsupervised feature selection method based on variance thresholding was applied to simulated GC-MS chromatograms and a previously studied yeast metabolome dataset. A successful application of partial least squares (PLS) regression analysis to comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS) for the prediction of bulk physical properties of kerosene-based fuels is included to demonstrate a case where feature selection was not required. Finally, supervised feature selection was implemented on GCxGC-TOFMS data of rocket fuels to aid in the prediction of fuel thermal integrity by PLS.
Author: Lourdes Ramos
Publisher: Elsevier
ISBN: 008093269X
Category : Science
Languages : en
Pages : 324
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Book Description
The book reviews the basic concepts and highlights the most relevant advances and developments that have taken place in the field of comprehensive two dimensional gas chromatography (GC x GC) since its introduction in 1991. The several instrumental and technical approaches assayed and developed during these seventeen years and that have contributed to the development of this powerful separation technique and to its increasing application in many areas is explained and comprehensively illustrated through a number of chapters devoted these specific topics. More specialized aspects of the technique, including theoretical aspects, modelization of the chromatographic process, software developments, and alternative couplings is also covered. Finally, special attention is paid to data treatment, for both qualitative and quantitative analysis. This book will be a practical resource that will explain from basic to specialized concepts of GC x GC and will show the current state-of-the-art and discuss future trends of this technique. - Outlines basic concepts and principles of GCxGC technique for non-specialists to apply the technique to their research - Provides detailed descriptions of recent technical advances and serves as an instructional guide in latest applications in GCxGC - Sets the scene for possible future development and alternative new applications of technique
Author: Brian David Fitz
Publisher:
ISBN:
Category :
Languages : en
Pages : 164
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Book Description
Techniques to substantially increase peak capacity (number of peaks per separation window) and peak capacity production (number of peaks produced per unit time) for one and two-dimensional gas chromatography are demonstrated. First, instrumental advances related to sample introduction and column heating rate are discussed. Rapid sample introduction to the chromatographic system was achieved with a thermal injection device to deliver ultra-narrow peaks onto the GC column. When compared to standard sample introduction, thermal injection can provide peaks that are ~10 times narrower which gives rise to peak capacities an order of magnitude larger when compared to traditional GC practice. To further increase peak capacity and peak capacity production, a low thermal mass (LTM) GC system operated at a heating rate of 250 °C/min was applied with thermal injection to produce a separation with a peak capacity of ~300 in 1 minute. Additionally, thermal injection was applied to a comprehensive two-dimensional gas chromatographic system coupled to time-of-flight mass spectrometry (GC x GC - TOFMS) to produce a separation with a peak capacity of ~6,000 in 6 minutes, affording a peak capacity production rate of ~1,000 peaks/minute. Second, a novel algorithmic approach for processing GC-TOFMS data is presented which can increase the peak capacity and peak capacity production values even further. The algorithm relies on GC-TOFMS data that is sampled with sufficient data density (> 100 points/peak) to accurately measure analyte peak widths, W, and retention times, tR. Separation visualization is made possible by transforming the data from a signal versus time format to a peak width versus retention time format. This is achieved by measuring the W and tR of each m/z for each analyte in the separation, followed by plotting of the data (W vs. tR) in a two-dimensional format. Plotting the data in this fashion allows for the visualization of pure and interfered m/z of analytes. Coupled with chemometric analysis allows for the deconvolution of poorly-resolved analytes down to a resolution, Rs = 0.03. The peak capacity of a 7 minute GC-TOFMS separation was increased from ~400 to ~10,000 using this technique.
Author: Xinghua Guo
Publisher: BoD – Books on Demand
ISBN: 9535112279
Category : Science
Languages : en
Pages : 226
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Book Description
For decades gas chromatography has been and will remain an irreplaceable analytical technique in many research areas for both quantitative analysis and qualitative characterization/identification, which is still supplementary with HPLC. This book highlights a few areas where significant advances have been reported recently and/or a revisit of basic concepts is deserved. It provides an overview of instrumental developments, frontline and modern research as well as practical industrial applications. The topics include GC-based metabolomics in biomedical, plant and microbial research, natural products as well as characterization of aging of synthetic materials and industrial monitoring, which are contributions of several experts from different disciplines. It also contains best hand-on practices of sample preparation (derivatization) and data processing in daily research. This book is recommended to both basic and experienced researchers in gas chromatography.
Author: O. David Sparkman
Publisher: Academic Press
ISBN: 0080920152
Category : Science
Languages : en
Pages : 633
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Book Description
The second edition of Gas Chromatography and Mass Spectrometry: A Practical Guide follows the highly successful first edition by F.G. Kitson, B.S. Larsen, and C.N. McEwen (1996), which was designed as an indispensible resource for GC/MS practitioners regardless of whether they are a novice or well experienced. The Fundamentals section has been extensively reworked from the original edition to give more depth of an understanding of the techniques and science involved with GC/MS. Even with this expansion, the original brevity and simple didactic style has been retained. Information on chromatographic peak deconvolution has been added along with a more in-depth understanding of the use of mass spectral databases in the identification of unknowns. Since the last edition, a number of advances in GC inlet systems and sample introduction techniques have occurred, and they are included in the new edition. Other updates include a discussion on fast GC and options for combining GC detectors with mass spectrometry. The section regarding GC Conditions, Derivatization, and Mass Spectral Interpretation of Specific Compound Types has the same number of compound types as the original edition, but the information in each section has been expanded to not only explain some of the spectra but to also explain why certain fragmentations take place. The number of Appendices has been increased from 12 to 17. The Appendix on Atomic Masses and Isotope Abundances has been expanded to provide tools to aid in determination of elemental composition from isotope peak intensity ratios. An appendix with examples on "Steps to follow in the determination of elemental compositions based on isotope peak intensities" has been added. Appendices on whether to use GC/MS or LC/MS, third-party software for use in data analysis, list of information required in reporting GC/MS data, X+1 and X+2 peak relative intensities based on the number of atoms of carbon in an ion, and list of available EI mass spectral databases have been added. Others such as the ones on derivatization, isotope peak patterns for ions with Cl and/or Br, terms used in GC and in mass spectrometry, and tips on setting up, maintaining and troubleshooting a GC/MS system have all been expanded and updated. - Covers the practical instruction necessary for successful operation of GC/MS equipment - Reviews the latest advances in instrumentation, ionization methods, and quantitation - Includes troubleshooting techniques and a variety of additional information useful for the GC/MS practitioner - A true benchtop reference - A guide to a basic understanding of the components of a Gas Chromatograph-Mass Spectrometer (GC-MS) - Quick References to data interpretation - Ready source for information on new analyses
Author:
Publisher: Academic Press
ISBN: 0128137460
Category : Science
Languages : en
Pages : 332
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Book Description
Basic Multidimensional Gas Chromatography is aimed at the next generation of multidimensional gas chromatography users who will require basic training in the fundamentals of both GC and GCxGC. This book fills the current need for an inexpensive, straightforward guidebook to get new users started. It will help new users determine when to add or purchase a multidimensional system and teach them to optimize and maximize the capability of each system. Readers will also learn to select specific modes for each portion of a multidimensional analysis. This ideal resource is a concise, hard-hitting text that provides the facts needed to get users up and running. Provides a comprehensive and fundamental introduction to multidimensional gas chromatography Assists readers in determining when to add or purchase a multidimensional system Explains how a given system can be used to its maximum capacity and how users should choose specific modes for different portions of multidimensional analysis
Author: Ahmed Mohamed Mostafa
Publisher:
ISBN:
Category :
Languages : en
Pages : 282
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Book Description
Comprehensive two-dimensional gas chromatography (GCxGC) is among the most powerful methods used to separate complex samples. Two columns of different selectivities are coupled in series through a special interface (modulator). The main role of the modulator is to trap and/or sample the primary column effluent and inject it into the secondary column. This results in an enhanced sensitivity, increased peak capacity and structured chromatograms. Practically all thermal modulators in use today are equipped with two trapping stages to prevent problems related to analyte breakthrough, which makes their design more complicated. In this work, The sensitivity of GCxGC coupled to two different detectors, time-of-flight mass spectrometer (GCxGC-TOFMS) and flame ionization detector (GCxGC-FID) was compared to the sensitivity of conventional one-dimensional gas chromatography (GC-TOFMS and GC-FID) by determining the limits of detection (LOD) for a series of different compounds such as n-alkanes and alcohols using both approaches. Different modulation periods were used for GCxGC ranging from 2 to 8 seconds. In addition, different types of inlet ferrules were used to study their effect on both systems. In general, the LODs in GCxGC were lower by at least an order of magnitude. A new liquid nitrogen-based single-stage cryogenic modulator was developed and characterized. In addition, a new liquid nitrogen delivery system was developed. Band breakthrough was prevented using changes in the carrier gas viscosity with temperature to reduce the carrier gas flow during desorption. Injection band widths for n-alkanes of 30-40 ms at half height were obtained. Most importantly, even the solvent peak could be perfectly modulated, which is impossible with any commercially available thermal modulator. Moreover, the newly developed liquid nitrogen supply system reduced liquid nitrogen consumption to ~30 L per day versus 50-100 L per day for commercially available modulators. Evaluation of the newly developed system for the GCxGC separation of some real samples such as regular gasoline and diesel fuel showed that the analytical performance of this single-stage modulator rivals that of the more complicated dual-stage designs. The technique was tested in various applications. Headspace solid phase microextraction in combination with GCxGC coupled to time-of-flight mass spectrometry (HS-SPME-GCxGC-TOFMS) were used for the detailed investigation of the impact of malolactic fermentation (MLF) using three commercial Oenococcus oeni strains on the volatile composition of Pinotage wines. The technique was also applied for the characterization of Pinotage wine volatiles and blue honeysuckle berries volatiles.
Author: Fabrice Mutelet
Publisher: BoD – Books on Demand
ISBN: 183962602X
Category : Science
Languages : en
Pages : 123
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Book Description
Gas chromatography is one of the most used analytical techniques in the industry. It is a powerful tool with a wide range of applications. This book presents recent advances in gas chromatography, multidimensional gas chromatography, and gas chromatography mass spectrometry. It also discusses inverse gas chromatography. The main focus is the use of gas chromatography techniques to analyze petroleum fluids, biomass, and ionic liquids in medical and petrochemical industries.
Author:
Publisher: Newnes
ISBN: 0444626247
Category : Science
Languages : en
Pages : 525
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Book Description
Gas chromatography mass spectrometry (GC-MS) has been the technique of choice of analytical scientists for many years. The latest developments in instrumentation, including tandem mass spectrometry (MS-MS) and time-of-flight (TOF) detectors, have opened up and broadened the scope of environmental analytical chemistry. This book summarizes the major advances and relevant applications of GC-MS techniques over the last 10 years, with chapters by leading authors in the field of environmental chemistry. The authors are drawn from academia, industry and government. The book is organized in three main parts. Part I covers applications of basic GC-MS to solve environmental-related problems. Part II focuses on GC-MS-MS instrumentation for the analyses of a broad range of analysis in environmental samples (pesticides, persistent organic pollutants, endocrine disruptors, etc.). Part III covers the use of more advanced GC-MS techniques using low- and high-resolution mass spectrometry for many applications related to the environment, food and industry. - Summarizes the major advances of GC-MS techniques in the last decade - Presents relevant applications of GC-MS techniques - Covers academic, industrial and governmental sectors
Author: Kliti Grice
Publisher: Royal Society of Chemistry
ISBN: 1782623051
Category : Science
Languages : en
Pages : 412
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Book Description
The pace of revolution in analytical chemistry in the field of Geosciences has been dramatic over recent decades and includes fundamental developments that have become common place in many related and unrelated disciplines. The analytical tools (nano to macro-scale from stable to radioactive isotopes, compound specific sulfur isotopes) used have been applied to wide-ranging applications from inorganic to organic geochemistry, biodiversity and chronological tools, to build an understanding of how the Earth system evolved to its present state. This book will provide an essential guide to exploring the earth’s natural resources and changing climate by detection science. Individual chapters bring together expertise from across the globe to present a comprehensive outlook on the analytical technologies available to the geoscientist today. Experienced researchers will appreciate the broad treatment of the subject as a valuable reference, while students and those new to the field will quickly gain an appreciation of both the techniques at hand, and the importance of constructing, and analysing, the complex data sets they can generate.
