Chromatographic and mass spectral date analysis
First Claim
1. A method for processing a chromatogram, comprising:
- obtaining at least one actual chromatographic peak shape finction from one of an internal standard, an external standard, or an analyte represented in the chromatogram;
performing chromatographic peak detection using known peak shape functions with regression analysis;
reporting regression coefficients from the regression analysis as one of peak area and peak location; and
constructing a calibration curve to relate peak area to known concentrations in a calibration series.
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Abstract
Apparatus, methods, and computer readable media having computer code for calibrating chromatograms to achieve chromatographic peak shape correction, noise filtering, peak detection, retention time determination, baseline correction, and peak area integration. A method for processing a chromatogram, comprises obtaining at least one actual chromatographic peak shape function from one of an internal standard, an external standard, or an analyte represented in the chromatogram; performing chromatographic peak detection using known peak shape functions with regression analysis; reporting regression coefficients from the regression analysis as one of peak area and peak location; and constructing a calibration curve to relate peak area to known concentrations in the chromatogram. A method for constructing an extracted ion chromatogram, comprises calibrating a low resolution mass spectrometer for both mass and peak shape in profile mode; performing mass spectral peak analysis and reporting both mass locations and integrated peak areas; specifying a mass defect window of interest; summing up all detected peaks with mass defects falling within the specified mass defect window to derive summed intensities; and plotting the summed intensities against time to generate a mass defect filtered chromatogram.
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Citations
41 Claims
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1. A method for processing a chromatogram, comprising:
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obtaining at least one actual chromatographic peak shape finction from one of an internal standard, an external standard, or an analyte represented in the chromatogram;
performing chromatographic peak detection using known peak shape functions with regression analysis;
reporting regression coefficients from the regression analysis as one of peak area and peak location; and
constructing a calibration curve to relate peak area to known concentrations in a calibration series. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18)
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19. A method for processing a mass spectrum comprising:
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calibrating the mass spectrum for at least one of mass and peak shape;
constructing a peak component matrix;
performing a regression between the mass spectrum and the peak component matrix;
reporting at least one regression coefficient as related to the concentration of an ion; and
using the reported regression coefficients from a plurality of mass spectra for one of quantitative or qualitative analysis - View Dependent Claims (20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34)
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35. A method for constructing an extracted ion chromatogram, comprising:
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calibrating a low resolution mass spectrometer for both mass and peak shape in profile mode;
performing mass spectral peak analysis and reporting both mass locations and integrated peak areas;
specifying a mass defect window of interest;
summing up all detected peaks with mass defects falling within the specified mass defect window to derive summed intensities; and
plotting the summed intensities against time to generate a mass defect filtered chromatogram. - View Dependent Claims (36, 37, 38, 39, 40, 41)
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Specification