Smiths Detection Inc.

Kevin Judge

Greger Andersson

Peng Zou

CHarles S Sadowski

Charles Sadowski

Charles S Sadowski

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.

Estimation of water interference for spectral correction

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.

Mass spectrometry (MS) identification algorithm

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.

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Southington, CT, United States of America

Kevin Judge