Two-step method to align three dimensional LC-MS chromatographic surfaces
AssigneeThermo Finnigan LLC
InventorRovshan Goumbatoglu Sadygov
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Abstract
A two-step alignment method for temporally aligning LC-MS data files representative of three-dimensional chromatographic surfaces is disclosed. The method includes a pre-alignment step whereby the data files are roughly aligned using a transformation-based correlation analysis of base peak information. The pre-aligned files are used as input to a full alignment step, in which a correlation matrix is computed from the full MS scan information, and an optimal path is traced through the resultant correlation matrix to identify corresponding scan numbers. The use of the pre-alignment step substantially reduces the computational expense of the full alignment step and improves the accuracy and reliability of the alignment.
Claims11
A mass spectrometric analysis method that is performed on a computer, comprising steps of:
- acquiring mass spectrometry data as a plurality of data files, each data file being representative of the mass-to-charge ratios and intensities of ions detected during analytical scans;
- pre-aligning the data files using base peak information derived therefrom;
- constructing a correlation matrix from full MS scan data in the pre-aligned data files;
- and
- determining an optimal path through the correlation matrix;
- and
- temporally aligning the data files by identifying aligned scan numbers in the data files based on the optimal path.
Dependencies are inferred from the claim text.