Mass spectrometry adds an additional dimension to comprehensive multidimensional chromatography. With mass spectrometry, each analyte may generate many multidimensional ion peaks. The additional mass-spectral dimension and proliferation of ion peaks pose additional complexity for data analysis, including analyte peak detection. The drain algorithm, which adapts the watershed algorithm for highly effective peak detection with comprehensive two-dimensional chromatography, can be extended to detect multidimensional peaks across the mass-spectral range. Ion peak detection presents several challenges, especially with highresolution mass-spectrometry (HRMS) data. In HRMS data, the peak mass-to-charge (m/z) ratio of the same ion of the same analyte can vary slightly in individual spectra, especially for centroided spectra. The drain algorithm can be employed to collect slightly varying spectral peaks into the same ion peak. After spectral peaks are collected into multidimensional ion peaks, those ion peaks must be collected into multi-spectral analyte peaks. Our research explores temporal proximity and peak-shape metrics for collecting ion peaks into analyte peaks. For co-eluting analyte peaks, the ion peak collections provide useful initialization states for iterative, numerical analyte peak unmixing, e.g., deconvolution with Parallel Factor Analysis (PARAFAC) or PARAFAC2. Results are demonstrated for ion peak detection in comprehensive two-dimensional chromatography with both nominal-mass and HRMS data.

ION PEAK DETECTION FOR COMPREHENSIVE MULTIDIMENSIONAL CHROMATOGRAPHY

CORDERO, Chiara Emilia Irma;
2016-01-01

Abstract

Mass spectrometry adds an additional dimension to comprehensive multidimensional chromatography. With mass spectrometry, each analyte may generate many multidimensional ion peaks. The additional mass-spectral dimension and proliferation of ion peaks pose additional complexity for data analysis, including analyte peak detection. The drain algorithm, which adapts the watershed algorithm for highly effective peak detection with comprehensive two-dimensional chromatography, can be extended to detect multidimensional peaks across the mass-spectral range. Ion peak detection presents several challenges, especially with highresolution mass-spectrometry (HRMS) data. In HRMS data, the peak mass-to-charge (m/z) ratio of the same ion of the same analyte can vary slightly in individual spectra, especially for centroided spectra. The drain algorithm can be employed to collect slightly varying spectral peaks into the same ion peak. After spectral peaks are collected into multidimensional ion peaks, those ion peaks must be collected into multi-spectral analyte peaks. Our research explores temporal proximity and peak-shape metrics for collecting ion peaks into analyte peaks. For co-eluting analyte peaks, the ion peak collections provide useful initialization states for iterative, numerical analyte peak unmixing, e.g., deconvolution with Parallel Factor Analysis (PARAFAC) or PARAFAC2. Results are demonstrated for ion peak detection in comprehensive two-dimensional chromatography with both nominal-mass and HRMS data.
2016
40th International Symposium on Capillary Chromatography and 13th GCxGC Symposium
Riva del Garda (TN) Italia
May 29 - June 03, 2016
40th International Symposium on Capillary Chromatography and 13th GCxGC Symposium Book of Abstract
Chromaleont
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1
Two-dimensional comprehensive gas chromatography-mass spectrometry, template matching functions, 2D peak detection, 2D peak integration, ion traces
Tao, Qingping; Heble, Chase; Reichenbach, Stephen; Rempe, Davis W.; Cordero, Chiara; Zini, Claudia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/1589442
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