Method and device for automatic peak integration

A computer-implementable processing line for automatic peak integration of at least one chromatogram of at least one sample, wherein the sample comprises at least one analyte and at least one chemical related substance, and wherein the processing line comprises:

• at least one data collector configured for retrieving at least one chromatogram of the chemical related substance and at least one chromatogram of the analyte;
• and
• at least one evaluation device configured for evaluating the chromatogram of the chemical related substance and the chromatogram of the analyte;
• wherein the evaluation device comprises at least one retention time hardware processor configured for determining at least one initial value for analyte retention time by determining retention time of the chemical related substance, including determining a local intensity maximum within a predefined retention time interval based on a quantifier-to-qualifier ratio that is determined to be a characteristic quantifier-to-qualifier ratio of the analyte of the sample,
• wherein the evaluation device comprises one or both of at least one adder digital circuit configured for adding the retention time of the chemical related substance with a pre-determined or pre-defined constant offset or at least one multiplier digital circuit configured for multiplying the retention time of the chemical related substance with a pre-determined or pre-defined constant factor based on a retention time shift of the retention time of the chemical related substance,
• wherein the evaluation device comprises at least one position determining device configured for determining the analyte retention time by applying a tolerance interval based on the initial value of the retention time of the chemical related substance,
• wherein the evaluation device furthermore comprises at least one peak hardware processor configured for determining at least one initial value for analyte peak shape parameters by determining peak shape parameters of at least one peak of the chemical related substance chromatogram, and
• wherein the evaluation device comprises at least one fitting device configured for determining analyte peak area and analyte peak shape by applying at least one fitting analysis to the chromatogram of the analyte by considering the initial value for analyte peak shape parameters and the analyte retention time,
• wherein the processing line is integrated into a mass spectrometry device that is coupled to a liquid chromatography device configured to separate the analyte of the sample from other components of the sample for detection, and the mass spectrometry device is coupled to the liquid chromatography device through an interface that includes an ionization source configured to generate molecular ions and transfer the molecular ions to a gas phase.