Method for processing mass spectrometry data obtained from breath gas

1 . A computer-implemented method for processing mass spectrometry data obtained from a breath gas, the method comprising:

receiving a time-dependent ion profile originating from a spectrometer data sample, the spectrometer data sample having been recorded during at least one exhalation from a human or animal subject; the time-dependent ion profile being associated with one mass-to-charge ratio value and comprising a signal strength for said one mass-to-charge ratio value measured over a time duration;

receiving a time-dependent breath profile, the time-dependent breath profile having been recorded during said at least one exhalation over said time duration;

wherein the method comprises a temporal correlation step, the temporal correlation step comprising:

determining a degree of temporal correlation between the time-dependent ion profile and the time-dependent breath profile, and

classifying the time-dependent ion profile based on the degree of temporal correlation as either a signal of interest originating from the exhalation of the subject or a signal not correlated with the exhalation of the subject.

2 . The method of claim 1 , wherein the time-dependent breath profile is a time-dependent total ion profile derived from the spectrometer data sample.

3 . The method of claim 1 , wherein the time-dependent breath profile is a capnogram, the capnogram having been measured simultaneously with the spectrometer data sample.

4 . The method of claim 1 , wherein the time-dependent breath profile is a time-dependent ion profile of proline, glutamine or lactic acid, or a compound originating from a substance that has been administered to the subject prior to recording the spectrometer data sample.

5 . The method of claim 1 ,

wherein the degree of temporal correlation is expressed as a correlation coefficient for the time-dependent ion profile, and

wherein classifying the time-dependent ion profile comprises:

selecting the time-dependent ion profile if the correlation coefficient is higher than or equal to a pre-determined correlation threshold, or

discarding the time-dependent ion profile if the correlation coefficient is lower than the pre-determined correlation threshold.

6 . The method of claim 5 , the temporal correlation step further comprising:

computing a p-value associated with each correlation coefficient;

computing a false discovery rate associated with each p-value, and

discarding the selected time-dependent ion profile if the false discovery rate is higher than a pre-determined false discovery rate threshold.

7 . The method of claim 5 , wherein the correlation coefficient is Spearman's rank correlation coefficient.

8 . The method of claim 5 , further comprising:

an integration step, the integration step comprising integrating the selected time-dependent ion profile over an integration time to obtain an integrated signal strength;

a normalization step, the normalization step comprising normalizing each integrated signal strength by said integration time to obtain a normalized signal strength;

creating a feature list comprising the mass-to-charge ratio values and their associated normalized signal strengths for said spectrometer data sample, and

adding the feature list to a final data matrix.

9 . The method of claim 8 , further comprising:

receiving a plurality of additional time-dependent ion profiles originating from at least one additional spectrometer data sample, the at least one additional spectrometer data sample having been recorded during at least one exhalation from the subject; each additional time-dependent ion profile being associated with one mass-to-charge ratio value and comprising a signal strength for said one mass-to-charge ratio value measured over a time duration;

receiving a time-dependent breath profile associated with each additional spectrometer data sample, the associated time-dependent breath profile having been recorded during said at least one exhalation over said time duration;

repeating the temporal correlation step for each additional time-dependent ion profile;

establishing an additional feature list of the mass-to-charge ratio values and their normalized signal strengths for each additional spectrometer data sample, and

a filtering step, the filtering step comprising filtering the feature lists by discarding each mass-to-charge ratio value which is present in less than a pre-determined percentage of the feature lists.

10 . The method of claim 1 , further comprising a spectral feature extraction step, the spectral feature extraction step comprising:

receiving at least one spectrometer data sample;

extracting a plurality of spectral scan arrays from the at least one spectrometer data sample, each spectral scan array being associated with a different point in time and composed of mass-to-charge ratio values for which the signal strength is non-zero;

pooling all mass-to-charge ratio values from all spectral scan arrays into one mass-to-charge ratio pool;

partitioning the mass-to-charge ratio pool into bins with pre-determined equidistant bin centers and a pre-determined bin width;

determining a kernel density estimate function based on all mass-to-charge ratio values and evaluating the kernel density estimate function at each bin center;

extracting the bin centers for which the evaluated kernel density estimate function is larger than a pre-determined bin-count threshold;

establishing a peak list with peak list elements, the peak list elements corresponding to the extracted bin centers, and

extracting from the at least one spectrometer data sample a corresponding time-dependent ion profile for each peak list element.

11 . The method of claim 10 , wherein extracting the time-dependent ion profile for each peak list element comprises:

determining a peak width of the kernel density estimate function evaluated at each peak-list element;

computing an average signal strength for each peak-list element by averaging the signal strengths of all mass-to-charge ratio values that lie within an interval defined by the peak width around the peak-list elements in each scan array, and

creating the corresponding time-dependent ion profile for each peak-list element by attributing the average signal strength of each peak-list element from each spectral scan array to the point in time that is associated with said spectral scan array.

12 . The method of claim 10 , the method further comprising:

receiving a mass-spectrometer-specific instrument parameter;

determining a peak width of the kernel density estimate function evaluated at a peak-list element;

setting an initial bandwidth for the kernel density estimate function;

comparing the peak width with the mass-spectrometer-specific instrument parameter evaluated at a peak-list element, and

iteratively adjusting the initial bandwidth for the kernel density estimate function until the peak width lies within a pre-determined interval around the mass-spectrometer-specific instrument parameter evaluated at said peak-list element.

13 . The method of claim 12 , wherein the mass-spectrometer-specific instrument parameter is a mass-spectrometer resolution function.

14 . A computer program product comprising instructions which, when the program is executed by a computer, cause the computer to carry out the method of claim 1 .