METHOD FOR AUTOMATED QUALITY CHECK OF CHROMATOGRAPHIC AND/OR MASS SPECTRAL DATA

    公开(公告)号:US20240385154A1

    公开(公告)日:2024-11-21

    申请号:US18689808

    申请日:2022-09-05

    Abstract: A computer implemented method for automated quality check of chromatographic and/or mass spectral data is disclosed. The method comprises the following steps: a) (110) providing processed chromatographic and/or mass spectral data obtained by at least one mass spectrometry device (112); b) (114) classifying quality of the chromatographic and/or mass spectral data by applying at least one trained machine learning model on the chromatographic and/or mass spectral data, wherein the trained machine learning model uses at least one regression model (116), wherein the trained machine learning model is trained on at least one training dataset comprising historical and/or semi-synthetic chromatographic and/or mass spectral data, wherein the trained machine learning model is an analyte-specific trained machine learning model.

    METHOD AND DEVICE FOR AUTOMATIC PEAK INTEGRATION

    公开(公告)号:US20220155269A1

    公开(公告)日:2022-05-19

    申请号:US17649801

    申请日:2022-02-03

    Abstract: A computer implemented method for automatic peak integration of at least one chromatogram of at least one sample. The method comprises retrieving at least one chromatogram of the chemical related substance and at least one chromatogram of the analyte; evaluating the chromatogram of the chemical related substance, wherein the evaluating comprises determining at least one initial value for analyte retention time by determining retention time of the chemical related substance and adding the retention time of the chemical related substance with a pre-determined or pre-defined constant offset and/or multiplying the retention time of the chemical related substance with a pre-determined or pre-defined constant factor; evaluating the chromatogram of the analyte, wherein the evaluating comprises at least one position determining step; and at least one peak integration step, wherein analyte peak area and analyte peak shape are determined by applying at least one fitting analysis to the chromatogram of the analyte.

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