The invention relates to a method and an apparatus for determining a chromatogram. The method includes a first step where a sample is inserted in two separation columns (2.1, 2.2, 2.3), wherein for each separation column (2.1, 2.2, 2.3), a corresponding part of the sample is inserted in the respective separation column (2.1, 2.2, 2.3) with a corresponding insertion device (3.1, 3.2, 3.3) which is controlled by a corresponding modulation function for generating a corresponding modulated part of the sample in the respective separation column (2.1, 2.2, 2.3), wherein the modulation functions with which the parts of the sample are modulated in the separation columns (2.1, 2.2, 2.3) differ from each other. Furthermore, the method includes a second step where each modulated part of the sample is guided through the respective separation column (2.1, 2.2, 2.3), a third step where a signal of each modulated part of the sample is measured with a same detector (4) after having passed the respective separation column (2.1, 2.2, 2.3), and a fourth step where for each separation column (2.1, 2.2, 2.3), a correlation of the signal and the modulation function with which the corresponding part of the sample is modulated in the respective separation column (2.1, 2.2, 2.3) is calculated in order to determine the chromatogram of the respective separation column (2.1, 2.2, 2.3).

Wavelength spectrums of peaks detected on a chromatogram based on observation data to be processed are extracted to create a spectrum set in which the intensity values of the spectrums are normalized. One wavelength spectrum is selected from the set, and a vector of the wavelength spectrum at each point in time of measurement based on the observation data is projected so as to be perpendicular to the vector of the selected spectrum. The vectors of the wavelength spectrums in the set are also similarly projected. Consequently, the selected spectrum is erased from the set. The processes are repeated until the set does not include a spectrum, and the obtained signals are added. The signal resulting from the addition is a signal indicating the waveform shape of an unknown baseline.

A method for processing chromatographic peaks in chromatographic systems comprising comparing a first peak with a second peak; and determining whether the first peak and second peak should be grouped together.

An embodiment of a method for real time material identification is described that comprises determining an approximate mass value for an unknown material from spectral information derived from mass spectral analysis of the unknown material; retrieving profile models that correspond to a known material from a data structure using the approximate mass value; fitting a sample profile for the unknown material from the spectral information to the profile models to generate a fit score for each fit, wherein the lowest fit score corresponds to the best fit; calculating a mass value from the best fitting profile model and the sample profile.

Exemplary embodiments provide methods, mediums, and systems for analyzing spectrometry and/or chromatography data, and in particular to techniques to improve the reproducibility of results of spectrographic and/or chromatographic experiments. For example, some embodiments provide techniques for normalizing mass spectrometry (MS) and/or liquid chromatography (LC) data across different experimental devices, allowing data from different cohorts to be directly compared. To this end, exemplary embodiments provide a reliable, reproducible target library usable across different platforms, laboratories, and users. One embodiment leverages statistical techniques to select experimental parameters configured to reduce or minimize the chance of misidentifying a target molecule. Another embodiment leverages the law of large numbers to produce a composite product ion spectrum usable across different experiments. The composite product ion spectrum allows regression curves to be generated, where the regression curves can be used to normalize an experimental mass spectrum.

The invention relates to a method and an apparatus for determining a chromatogram. The method includes a first step where a sample is inserted in two separation columns (2.1, 2.2, 2.3), wherein for each separation column (2.1, 2.2, 2.3), a corresponding part of the sample is inserted in the respective separation column (2.1, 2.2, 2.3) with a corresponding insertion device (3.1, 3.2, 3.3) which is controlled by a corresponding modulation function for generating a corresponding modulated part of the sample in the respective separation column (2.1, 2.2, 2.3), wherein the modulation functions with which the parts of the sample are modulated in the separation columns (2.1, 2.2, 2.3) differ from each other. Furthermore, the method includes a second step where each modulated part of the sample is guided through the respective separation column (2.1, 2.2, 2.3), a third step where a signal of each modulated part of the sample is measured with a same detector (4) after having passed the respective separation column (2.1, 2.2, 2.3), and a fourth step where for each separation column (2.1, 2.2, 2.3), a correlation of the signal and the modulation function with which the corresponding part of the sample is modulated in the respective separation column (2.1, 2.2, 2.3) is calculated in order to determine the chromatogram of the respective separation column (2.1, 2.2, 2.3).

A sample measurement device includes a measurement unit (1) configured to measure a sample, and a controller (2) configured to analyze a measurement result of the measurement unit. The controller (2) is configured to estimate and acquire a measurement result under another measurement condition using a model formula based on measurement results under a plurality of measurement conditions with different measurement parameter conditions, and estimate a distribution of a measurement quality indicator with respect to a measurement parameter based on the estimated measurement result.

Methods are described for the automatic determination and correction of retention time shift of a MS data set relative to a control data set, to correct for retention time drifts endemic to targeted LCMS analyses. In an embodiment, a 2D grid of periodic MS spectra versus time is collected for a control experiment, and RT windows are determined with an additional set of unscheduled mass spectral analyses. During successive experiments, spectra from periodic MS scans are used to determine the correspondence between the current time and the time in the control experiment. The active set of MSn scans to be acquired by the instrument is then determined as the scans with adjusted retention time windows that bracket the corrected retention time.