Abstract: A method includes decomposing a training set to obtain a principal component matrix having a plurality of principal component vectors. The method also includes variably rejecting portions of a sample spectrum vector that do not correspond to a selected one of the plurality of principal component vectors by incrementally providing a coefficient indicative of the weighting of the selected principal component vector for selected sub-regions. A corrected spectrum vector can be obtained by excluding certain sub-regions of the sample spectrum vector and corresponding principal component vector, multiplying the sample spectrum vector with the principal component matrix for non-excluded sub-regions, providing a predicted interference vector, and subtracting the predicted interference vector from the sample spectrum vector.

Abstract: A method includes decomposing a training set to obtain a principal component matrix having a plurality of principal component vectors. The method also includes variably rejecting portions of a sample spectrum vector that do not correspond to a selected one of the plurality of principal component vectors by incrementally providing a coefficient indicative of the weighting of the selected principal component vector for selected sub-regions. A corrected spectrum vector can be obtained by excluding certain sub-regions of the sample spectrum vector and corresponding principal component vector, multiplying the sample spectrum vector with the principal component matrix for non-excluded sub-regions, providing a predicted interference vector, and subtracting the predicted interference vector from the sample spectrum vector.

Abstract: A method includes decomposing a training set to obtain a principal component matrix having a plurality of principal component vectors. The method also includes variably rejecting portions of a sample spectrum vector that do not correspond to a selected one of the plurality of principal component vectors by incrementally providing a coefficient indicative of the weighting of the selected principal component vector for selected sub-regions. A corrected spectrum vector can be obtained by excluding certain sub-regions of the sample spectrum vector and corresponding principal component vector, multiplying the sample spectrum vector with the principal component matrix for non-excluded sub-regions, providing a predicted interference vector, and subtracting the predicted interference vector from the sample spectrum vector.

Abstract: A system includes a gas chromatograph configured to determine experimental chromatographic data including retention times associated with samples. The system also includes a mass spectrometer configured to determine experimental mass spectral data associated with samples. The mass spectrometer can include a quadrupole field ion trap that uses a non-classical detection technique. The system determines a retention index for an unknown sample based upon retention times for a calibration sample and the unknown sample, and identifies reference mass spectral data using the retention index. The reference mass spectral data can include spectra measured using a classical detection technique. The system can compare the experimental mass spectral data to the reference mass spectral data using one or more comparison metrics, such as a percent fragment match and/or a variance match. A score can be determined to identify the unknown sample using one or more of the metrics.

Abstract: A system includes a gas chromatograph configured to determine experimental chromatographic data including retention times associated with samples. The system also includes a mass spectrometer configured to determine experimental mass spectral data associated with samples. The mass spectrometer can include a quadrupole field ion trap that uses a non-classical detection technique. The system determines a retention index for an unknown sample based upon retention times for a calibration sample and the unknown sample, and identifies reference mass spectral data using the retention index. The reference mass spectral data can include spectra measured using a classical detection technique. The system can compare the experimental mass spectral data to the reference mass spectral data using one or more comparison metrics, such as a percent fragment match and/or a variance match. A score can be determined to identify the unknown sample using one or more of the metrics.

Abstract: Techniques are described for resolving and identifying peaks of signal intensity in mass chromatograms so that the peaks may be associated with components (e.g., chemical and/or ionic species) representative of an analysis sample to identify the components. The techniques facilitate correction of shift errors in the peaks of signal intensity of the mass chromatograms.

Abstract: A system includes a gas chromatograph configured to determine experimental chromatographic data including retention times associated with samples. The system also includes a mass spectrometer configured to determine experimental mass spectral data associated with samples. The mass spectrometer can include a quadrupole field ion trap that uses a non-classical detection technique. The system determines a retention index for an unknown sample based upon retention times for a calibration sample and the unknown sample, and identifies reference mass spectral data using the retention index. The reference mass spectral data can include spectra measured using a classical detection technique. The system can compare the experimental mass spectral data to the reference mass spectral data using one or more comparison metrics, such as a percent fragment match and/or a variance match. A score can be determined to identify the unknown sample using one or more of the metrics.

Abstract: A method includes decomposing a training set to obtain a principal component matrix having a plurality of principal component vectors. The method also includes variably rejecting portions of a sample spectrum vector that do not correspond to a selected one of the plurality of principal component vectors by incrementally providing a coefficient indicative of the weighting of the selected principal component vector for selected sub-regions. A corrected spectrum vector can be obtained by excluding certain sub-regions of the sample spectrum vector and corresponding principal component vector, multiplying the sample spectrum vector with the principal component matrix for non-excluded sub-regions, providing a predicted interference vector, and subtracting the predicted interference vector from the sample spectrum vector.

Abstract: A novel gas analysis system and method of identifying analytes in a gas sample are provided. The system uses multiple gas analysis technologies and uses the combined qualitative and quantitative data obtained from the multiple gas analysis technologies to analyze a gas sample.

Abstract: Techniques are described for resolving and identifying peaks of signal intensity in mass chromatograms so that the peaks may be associated with components (e.g., chemical and/or ionic species) representative of an analysis sample to identify the components. The techniques facilitate correction of shift errors in the peaks of signal intensity of the mass chromatograms.

Abstract: A system includes a gas chromatograph configured to determine experimental chromatographic data including retention times associated with samples. The system also includes a mass spectrometer configured to determine experimental mass spectral data associated with samples. The mass spectrometer can include a quadrupole field ion trap that uses a non-classical detection technique. The system. determines a retention index for an unknown sample based upon retention times for a calibration sample and the unknown sample, and identifies reference mass spectral data using the retention index. The reference mass spectral data can include spectra measured using a classical detection technique. The system can compare the experimental mass spectral data to the reference mass spectral data using one or more comparison metrics, such as a percent fragment match and/or a variance match. A score can be determined to identify the unknown sample using one or more of the metrics.

Abstract: Provided herein is technology relating to identifying unknown compounds and particularly, but not exclusively, to methods and systems for identifying unknown compounds by gas chromatography-mass spectrometry by use of retention index as a second dimension for identification.

Abstract: A novel gas analysis system and method of identifying analytes in a gas sample are provided. The system uses multiple gas analysis technologies and uses the combined qualitative and quantitative data obtained from the multiple gas analysis technologies to analyze a gas sample.

Abstract: A novel gas analysis system and method of identifying analytes in a gas sample are provided. The system uses multiple gas analysis technologies and uses the combined qualitative and quantitative data obtained from the multiple gas analysis technologies to analyze a gas sample.