A method for identifying converters from tobacco seedling population. The method includes: 1) sowing and cultivating tobacco seeds to be identified for 45-55 days; sampling a plurality of leaf disks from each of 45-55 days old seedlings; 2) incubating the plurality of leaf disks of each seedling in a sealed container at 37° C. for 10-12 hours, thereby obtaining a plurality of incubated tobacco leaves of each seedling; 3) immersing the plurality of incubated tobacco leaves of each seedling in an extractant, extracting alkaloids and obtaining an extract of each seedling; 4) analyzing the amounts of nicotine and nornicotine in the alkaloids extract of each seedling; and 5) automatically recognizing peaks of the alkaloids extract of each seedling, and calculating the percent nicotine conversion (PNC) and the pseudo percent nicotine conversion (PPNC).

Methods for classification of hydrocarbon mixtures that include performing two-dimensional gas chromatography on a hydrocarbon mixture to obtain a chromatogram using a two-dimensional gas chromatograph equipped with a flame ionization detector, a reversed phase column configuration with a primary mid-polar or polar column and a secondary non-polar column, and a standard mixture. Classification is performed in which groups of hydrocarbons are identified and labeled based on peaks associated with the standard mixture, after which a quantification process is performed.

The present disclosure provides methods for determining adsorption isotherms for complex mixtures. In at least one embodiment, a method for obtaining adsorption isotherms for liquid mixtures includes providing a column comprising an adsorbent. The method includes delivering a composition to the column, the composition comprising a multi-component feed and a solvent. The method includes collecting a sample from the column and introducing the sample to a two dimensional gas chromatograph to determine a time-series concentration of one or more components of the sample. The method includes integrating the time-series concentration of at least one of the one or more components to determine an isotherm of the at least one component. The method includes obtaining quantitative information of the at least one component, based on the isotherm of the at least one component.

A separation device is instructed to separate a compound from a sample over a time period. A mass spectrometer is instructed to measure a plurality of intensities of at least one ion of the separated compound over the time period, producing a chromatogram. At least one peak of the at least one ion is identified from the chromatogram using a peak-finding algorithm. Two or more different peak integration areas are calculated for the at least one peak by applying the peak-finding algorithm with two or more different values for at least one peak-finding parameter. Two or more plots of the at least one peak that each shows graphically a different peak integration area are displayed on a display device at the same time. In response, data is received from a user selection device that indicates user selection of one of the two or more plots.

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.

Machines and methods are for performing fully-automated biological evaluation and chemical analysis. A pretreatment module is used in treatments of enriching, concentrating and purifying a sample to be analyzed. A component separation module is used for carrying out separation of multiple compounds in mother liquor to be analyzed. A monitoring and identifying module is for monitoring and collecting chromatographic signals of the separated liquid effluent in real time, as well as quantitative detection of suspicious compounds. A component collection module is used in operations of collecting, transferring and dissolving, redissolving, and pipetting the separated liquid effluent. A biological evaluation module is for cell culture and detection of cytotoxic effect and toxic targets. A data processing and automated control module is for acquisition, arrangement and analysis of the integrated data. The machines and methods provide an efficient, stable and normalized standard operation condition for the screening of toxicity of compounds.

A method for identifying converters from tobacco seedling population. The method includes: 1) sowing and cultivating tobacco seeds to be identified for 45-55 days; sampling a plurality of leaf disks from each of 45-55 days old seedlings; 2) incubating the plurality of leaf disks of each seedling in a sealed container at 37° C. for 10-12 hours, thereby obtaining a plurality of incubated tobacco leaves of each seedling; 3) immersing the plurality of incubated tobacco leaves of each seedling in an extractant, extracting alkaloids and obtaining an extract of each seedling; 4) analyzing the amounts of nicotine and nornicotine in the alkaloids extract of each seedling; and 5) automatically recognizing peaks of the alkaloids extract of each seedling, and calculating the percent nicotine conversion (PNC) and the pseudo percent nicotine conversion (PPNC).

A compound is separated or introduced from a sample at a plurality of different times. The compound is ionized, producing an ion beam. The compound is selected and mass analyzed or the compound is selected, fragmented, and fragments of the compound are analyzed from the ion beam at the plurality of different times, producing a plurality of mass spectra. An XIC is calculated for the compound using the plurality of mass spectra. A chemical structure of the compound received in notation form is converted to a numerical vector using a processing algorithm operable to convert the notation form to the numerical vector. A plurality of peak shape parameters is calculated for the compound using the numerical vector and a machine trained model. A peak of the XIC is identified as a peak of the compound using the plurality of peak shape parameters and optionally a peak integration algorithm.

The present disclosure provides component analysis methods including a measurement process and an analysis process.

A method to simulate distillation of a petroleum stream by gas chromatography can include separating the petroleum stream with a gas chromatograph as a function of boiling point; passing the separated petroleum stream through a vacuum ultraviolet detector to yield data comprising a vacuum ultraviolet signal as a function of boiling point; integrating the vacuum ultraviolet signal as a function of boiling point over two or more wavelength ranges to derive relative concentrations of two or more components of the separated petroleum stream that correspond to the two or more wavelength ranges.