Evaluation of the DotMap algorithm for locating analytes of interest based on mass spectral similarity in data collected using comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry.

Comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC x GC-TOF-MS) is a highly selective technique ideal for the analysis of complex mixtures. The instrument yields an abundance of data, with complete mass spectral scans at every time point in the GC x GC separation space. The development and application of appropriate tools for data mining is essential in making sense of the wealth of information available.

Algorithm for locating analytes of interest based on mass spectral similarity in GC x GC-TOF-MS data: analysis of metabolites in human infant urine.

The developed algorithm reported herein, referred to as "DotMap," addresses the need to rapidly identify analyte peak locations in gas chromatography x gas chromatography-time of flight mass spectrometry (GC x GC-TOF-MS) data. The third-order structure of GC x GC-TOF-MS data is such that at each point in the GC x GC chromatogram, a complete mass spectrum is measured. DotMap utilizes this third-order structure to search for the location of a given spectrum of interest in a complete data set, or in a user selected portion of the complete data set.

Multivariate selectivity as a metric for evaluating comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry subjected to chemometric peak deconvolution.

Two-dimensional gas chromatography (GC x GC) coupled to time-of-flight mass spectrometry (TOFMS) [GC x GC-TOFMS)] is a highly selective technique well suited to analyzing complex mixtures. The data generated is information-rich, making it applicable to multivariate quantitative analysis and pattern recognition. One separation on a GC x GC-TOFMS provides retention times on two chromatographic columns and a complete mass spectrum for each component within the mixture.

Trilinear chemometric analysis of two-dimensional comprehensive gas chromatography-time-of-flight mass spectrometry data.

Two-dimensional comprehensive gas chromatography (GC x GC) is a powerful instrumental tool in its own right that can be used to analyze complex mixtures, generating selective data that is applicable to multivariate quantitative analysis and pattern recognition. It has been recently demonstrated that by coupling GC x GC to time-of-flight mass spectrometry (TOFMS), a highly selective technique is produced. One separation on a GC x GC/TOFMS provides retention times on two chromatographic columns and a complete mass spectrum for each component within the mixture.

Valve-based comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection: instrumentation and figures-of-merit.

A valve-based comprehensive two-dimensional gas chromatograph coupled to a time-of-flight mass spectrometer (GC x GC/TOFMS) is demonstrated. The performance characteristics of the instrument were evaluated using a complex sample containing a mixture of fuel components, natural products, and organo-phosphorous compounds. The valve-based GC x GC, designed to function with an extended temperature of operation range, is shown to have high chromatographic resolution, high separation efficiency and low detection limits.

Comprehensive two-dimensional gas chromatography of volatile and semi-volatile components using a diaphragm valve-based instrument.

A high-temperature configuration for a diaphragm valve-based gas chromatography (GCXGC) instrument is demonstrated. GCxGC is a powerful instrumental tool often used to analyze complex mixtures. Previously, the temperature limitations of valve-based GCxGC instruments were set by the maximum operating temperature of the valve, typically 175 degrees C.