Method and system for identifying and quantifying chemical components of a mixture
AssigneeNederlandse Organisatie voor toegepast-natuurwetenschappelijk onderzoek TNO
InventorJan van der Greef
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Abstract
Method and system for processing and evaluating data from combination chromatographic and mass spectrometric data. The methods and system comprise data smoothing and determination of an quality factor for a chromatogram of a data set based on a determined entropy value. In one embodiment, the methods and system further comprise data baseline correction prior to entropy value determination. In a further embodiment, a correlation is determined between chromatograms processed according to the invention and one or more chromatograms of one or more data sets. Preferably, said correlation is performed using a multivariate analysis.
Claims11
A method of data processing and evaluation comprising the steps of:
- (a) correcting the data points of a chromatogram for baseline to provide a corrected-chromatogram;
- (b) smoothing the data points of the chromatogram to provide a smoothed-corrected-chromatogram;
- and
- (c) determining an entropy value for the smoothed-corrected-chromatogram based on the product of a data point value and a logarithm of the data point value for a plurality of data points of the smoothed-corrected-chromatogram.
A method of data processing and evaluation comprising the steps of:
- (a) correcting the data points of a chromatogram for baseline to provide a corrected-chromatogram;
- (b) smoothing the data points of the chromatogram to provide a smoothed-corrected-chromatogram;
- and
- (c) determining an entropy value for the smoothed-corrected-chromatogram based on the product of a data point value and a logarithm of the data point value for a plurality of data points of the smoothed-corrected-chromatogram;
- (d) repeating steps (a) to (c) for a plurality of chromatograms of a data set;
- (e) determining a quality factor for a smoothed-corrected-chromatogram based on the entropy values of a plurality of chromatograms of the data set;
- (f) assigning a mass signal quality value to each of one or more mass signals based on the difference between data points values corresponding to a mass signal before steps (a) and (b) and data points values corresponding to a mass signal after steps (a) and (b);
- (g) determining a correlation between each of a plurality of chromatograms of a data set and a smoothed-corrected-chromatogram associated with one or more mass signals selected based on the mass signal quality value of the individual mass signals.
Dependencies are inferred from the claim text.