Automated modeling of LC peak shape

A method for identifying a chromatographic peak of a compound of interest using the chemical structure of the compound of interest provided in notation form, comprising:

• separating or introducing a compound of interest from an unknown sample at a plurality of different times using a separation device or a sample introduction device;
• ionizing the compound using an ion source device, producing an ion beam;
• selecting and mass analyzing the compound or selecting, fragmenting, and mass analyzing fragments of the compound from the ion beam at the plurality of different times using a mass spectrometer, producing a plurality of mass spectra for the compound;
• determining an extracted ion chromatogram (XIC) for the compound using the plurality of mass spectra received from the mass spectrometer using a processor;
• converting a chemical structure of the compound received in notation form to a numerical vector using a processing algorithm operable to convert the notation form to a numerical vector using the processor;
• calculating a plurality of peak shape parameters for the compound using the numerical vector and a machine trainer model using the processor;
• and
• identifying a peak of the XIC as a peak of the compound using the plurality of peak shape parameters using the processor.

A computer program product, comprising a non-transitory and tangible computer-readable storage medium whose contents include a program with instructions being executed on a processor to perform a method for identifying a chromatographic peak of a compound of interest using the chemical structure of the compound of interest provided in notation form, the method comprising:

• providing a system, wherein the system comprises one or more distinct software modules, and wherein the distinct software modules comprise a measurement module and an analysis module;
• instructing a separation device or a sample introduction device to separate or introduce a compound of interest from an unknown sample at a plurality of different times using the measurement module;
• instructing an ion source device to ionize the compound using the measurement module, producing an ion beam;
• instructing a mass spectrometer to select and mass analyze the compound or select, fragment, and mass analyze fragments of the compound from the ion beam at the plurality of different times using the measurement module, producing a plurality of mass spectra for the compound;
• calculating an extracted ion chromatogram (XIC) for the compound using the plurality of mass spectra received from the mass spectrometer using the analysis module;
• converting a chemical structure of the compound received in notation form to a numerical vector using processing algorithm operable to convert the notation form to numerical vector using the analysis module;
• calculating a plurality of peak shape parameters for the compound using the numerical vector and a machine trained model using the analysis module;
• and
• identifying a peak of the XIC as a peak of the compound using the plurality of peak shape parameters.