The present invention relates to a method for metabolite sampling and analysis for reproducibly sampling as many metabolites as possible in a urine sample without changing to metabolites. The method has effects of presenting a biomarker detection method according to the sex or the like, by establishing optimal conditions for metabolite sampling in urine samples and presenting a metabolite comparison analysis method between different groups on the basis of the optimal conditions.

An acquirer that acquires, based on measurement data acquired over time using an analysis device, measurement waveform data, the measurement data representing a change in domain direction of the measurement data, and an estimator that acquires estimation waveform data that is what noise data is at least partially removed from the measurement waveform data, are included. The estimator acquires the estimation waveform data as data such that the noise data included in the measurement waveform data has a correlation in the domain direction. Thus, a peak shape can be correctly estimated based on measurement waveform data to which noise is added.

An analysis assistance device includes a chromatogram generator that generates a chromatogram using measurement data obtained from an analysis device, an area calculator that calculates an area percentage of each peak included in the chromatogram, a determiner that determines a separation state of each peak included in the chromatogram, and an analysis assistance information outputter that outputs analysis assistance information to a display. The analysis assistance information outputter includes a chromatogram outputter that outputs the chromatogram generated by the chromatogram generator to the display and also outputs information to display one peak in an identified manner when the one peak has an area percentage of not less than a predetermined threshold value, and the determiner determines that the one peak is an unseparated peak.

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.

A method for simultaneously determining fat-soluble vitamins and carotenoids in serum, and belonging to the technical field of analytical chemistry, includes an ionic liquid (IL) or a binary mixed solvent composed of an IL and another solvent is adopted as an extractant; the biological samples are pre-treated by liquid-liquid extraction (LLE) and then detected by high-performance liquid chromatography (HPLC); retinyl acetate and trans-β-apo-8′-carotenal are adopted as the internal standards for fat-soluble vitamins and carotenoids, respectively; and the internal standard method is adopted to establish standard curves for quantification based on the retention time and the UV-Vis absorption spectrum. Compared with the existing methods, in the disclosure, the pretreatment process is simple and easy to be conducted, the sample can be prepared in a short time, and the toxic and harmful organic solvent is used at a reduced amount.

The method according to the present invention includes: a training sample measurement process (S1, S2) in which, for a food product belonging to the same kind as a determination target, a plurality of training samples individually labeled with a known state of quality are subjected to a measurement using a chromatograph mass spectrometer under the same analysis condition; a training sample data collection process (S3, S4) in which an index value related to the magnitude of a peak observed on an extracted ion chromatogram obtained by the measurement is acquired for each training sample, and the index value of the peak at each retention time common to the training samples is extracted; and a discrimination model creation process (S5-S7) in which a supervised training is performed to create a discrimination model, using, as the training data, the index value of the peak at each retention time common to the training samples acquired for each of the labeled training samples. Measurement data for an unknown sample is inputted into a discriminator based on the discrimination model, to obtain a quality discrimination result.

A data acquisition and analysis method for a mass spectrometer includes providing at least one ion source for generating ions, the generated ions containing ions of a substance to be analyzed; dividing the full mass-to-charge ratio range of the ions of the substance into several mass-to-charge ratio windows, feeding ions corresponding to different mass-to-charge ratio windows into a collision cell to fragment at least part of the corresponding ions, and recording mass spectra of the ions passing through the collision cell as corresponding product ion spectra; obtaining a mass-to-charge ratio window corresponding to the product ion spectra obtained by the searching; within the mass-to-charge ratio range of the obtained mass-to-charge ratio window, obtaining ion peaks from the product ion spectra obtained by the searching; and determining whether ions corresponding to the obtained ion peaks are precursor ions corresponding to the product ion spectra obtained by the searching.

A method for controlling a mass spectrometer comprising a mass analyser and a detector. A test specimen is supplied into the mass analyser, to travel through the mass analyser and towards the detector, the test specimen comprising a carrier gas and/or analyte ions, the test specimen being one of a series of test specimens to be analysed. An ion intensity is measured, the ion intensity representing the intensity of ions within the test specimen received at the detector. The method determines if at least one validity criterion of a group of validity criteria is complied with, the group of validity criteria including: identification of a valid peak in the ion intensity measured within a predetermined time interval; and identification of a user-specified flag associated with the predetermined time interval. If none of the validity criteria are complied with, then terminating supplying into the mass analyser the test specimen and any further test specimen of the series of test specimens. A controller configured to carry out the method, and a mass spectrometer are also disclosed.

The present disclosure is directed to methods for evaluating system inertness, such as the inertness of a LC or other fluidic system. Some methods are directed to tests wherein the column has been removed prior to injecting a sample including a positive (e.g., metal reacting moiety) control into the system. Some methods can include: (1) repeatedly injecting the sample into a system, the system comprising: fluidic paths wherein interior surfaces of the fluidic paths define wetted surfaces, and wherein at least a portion of the wetted surfaces of the fluidic flow path are coated with an inert coating, wherein the inert coating is inert to at least one analyte in the sample; (2) detecting a value associated with the positive control; and (3) analyzing values associated with the detected positive control to determine system inertness.