We present ChromAlignNet, a deep learning model for alignment of peaks in Gas Chromatography-Mass Spectrometry (GC-MS) data. In GC-MS data, a compound's retention time (RT) may not stay fixed across multiple chromatograms. To use GC-MS data for biomarker discovery requires alignment of identical analyte's RT from diffe…
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Untargeted Region of Interest Selection for GC-MS Data using a Pseudo F-Ratio Moving Window (FRMV)stat.ML
A new method selects regions of interest in GC-MS data without prior target selection.
problem Challenges in GC-MS data analysis due to fragmentation and shared fragment ions.
method Uses a pseudo F-ratio moving window (FRMV) to automatically select regions of interest.
result Algorithm can accurately identify signal regions in GC-MS data.
There are different problems for resolution of complex LC-MS or GC-MS data, such as the existence of embedded chromatographic peaks, continuum background and overlapping in mass channels for different components. These problems cause rotational ambiguity in recovered profiles calculated using multivariate curve resolut…