Disclosed are methods, libraries, and samples for quantifying a target analyte in a laboratory sample including the target analyte. The methods typically include the step of estimating the amount of the target analyte in the laboratory sample from mass spectrometric data including signal intensities for the target analyte and one or more internal standards, where the mass spectrometric data are an output of a mass spectrometric analysis of a target sample produced from the laboratory sample and a predetermined amount of the one or more internal standards. The present disclosure also provides a method for analyte quantification. The method comprises adding one or more calibrators to a sample comprising one or more analytes; applying mass spectrometry (MS) to the sample; and using a trained machine learning model to determine an absolute concentration of the one or more analytes.

The disclosure includes an intelligent automatic control system for mine gas chromatographs, comprising a CPU. The system may comprise a touch screen coupled to the CPU, a computer and a relay unit electrically coupled to the CPU, and a remote transmission module and a remote mobile control terminal communicatively coupled to the CPU. A digital output terminal may be electrically coupled through the relay unit to a component selected from the group consisting of a solenoid valve, at least one heater, a chromatograph motor, a six-way injection valve, a ten-way injection valve, a chromatograph automatic injection pump, FID ignition coils, a TCD bridge solenoid valve, at least one gas generator solenoid valve, and a standard gas/sample gas conversion valve. The system may comprise at least one temperature sensor, at least one gas pressure sensor, a TCD bridge module, and at least one pressure-controlling switch electrically coupled to the CPU.

Disclosed are methods, libraries, and samples for quantifying a target analyte in a laboratory sample including the target analyte. The methods typically include the step of estimating the amount of the target analyte in the laboratory sample from mass spectrometric data including signal intensities for the target analyte and one or more internal standards, where the mass spectrometric data are an output of a mass spectrometric analysis of a target sample produced from the laboratory sample and a predetermined amount of the one or more internal standards. The present disclosure also provides a method for analyte quantification. The method comprises adding one or more calibrators to a sample comprising one or more analytes; applying mass spectrometry (MS) to the sample; and using a trained machine learning model to determine an absolute concentration of the one or more analytes.

Determining a level of a liquid in a container is described. In one aspect, a container includes a calibrant liquid used for calibrating a mass spectrometer. A conductive layer is placed to float upon the calibrant liquid, and a circuit board with electrodes is arranged around the container. A controller circuit then drives and measures various electrodes to first identify which two electrodes the level of the calibrant liquid is between, and then subsequently identify a more precise location for the level between the two electrodes.

A method of detecting gas includes determining and storing, by a controller, a zero level of a photoionization detector using ambient air inflow when an ultraviolet lamp is in a turned OFF state, wherein the stored zero level is based on an ambient temperature; sampling, by the controller, an output of a detector electrode of the photoionization detector when the ultraviolet lamp is in a turned ON state; and comparing the sampled output of the detector electrode to the stored zero level to determine if a threshold concentration of a gas is present.

Dimethylmercury permeation devices are described, as well as methods of forming the devices and methods of utilizing the devices, e.g., in calibration of an analysis device. The permeation devices are loaded with methylmercury and formic acid that react to form pure phase dimethylmercury in a supersaturated solution. The dimethylmercury will equilibrate at an equilibrium vapor pressure in the headspace and diffuse at a temperature controllable rate out of the permeation device for use.

A method of mass spectrometry comprising the steps of: providing a library of background ion data including m/z data for multiple background ions in respect of different chromatographic conditions including a change of solvent composition from aqueous (1) to organic (3), chromatographically separating a sample containing analyte components, wherein the chromatographic separation is performed under a chromatographic condition in respect of which background ion data is provided in the library, analysing the sample to obtain sample data comprising m/z values for the sample components as a function of retention time (RT), and calculating one or more error values including ppm error as a function of retention time based on a comparison between background ions identified in the sample data and the library of background ion data. Outliers (4), corrupted measurements and inconsistent measurements at specific retention times are rejected.

Disclosed are methods, libraries, and samples for quantifying a target analyte in a laboratory sample including the target analyte. The methods typically include the step of estimating the amount of the target analyte in the laboratory sample from mass spectrometric data including signal intensities for the target analyte and one or more internal standards, where the mass spectrometric data are an output of a mass spectrometric analysis of a target sample produced from the laboratory sample and a predetermined amount of the one or more internal standards. The present disclosure also provides a method for analyte quantification. The method comprises adding one or more calibrators to a sample comprising one or more analytes; applying mass spectrometry (MS) to the sample; and using a trained machine learning model to determine an absolute concentration of the one or more analytes.

A confirmation ion ratio allowable value calculation unit calculates a confirmation ion ratio allowable value when a target ion and confirmation ions are interchanged based on a preset confirmation ion ratio allowable value, and a peak identification processing unit identifies mass peaks of the target ion and the confirmation ions based on the confirmation ion ratio allowable value. A peak waveform processing unit calculates peak areas of the target ion and the confirmation ions, and a calibration curve creation unit creates calibration curves for quantification based on the target ion and the confirmation ions from a peak area of a target compound included in a standard sample. A quantitative value calculation unit obtains quantitative values while referring to a calibration curve corresponding to a peak area for a target compound included in an unknown sample. A quantitative analysis result display processing unit displays the quantitative values and chromatogram peak waveforms.

The present invention relates to a computer implemented method (600) performed by a chromatography apparatus (400) configured to separate molecules, having varying size, from an eluent, the method comprising obtaining (610) reference data for a chromatography column of the chromatography apparatus, wherein the reference data is indicative of elution characteristics for a set of molecular sizes, obtaining (620) an elution progress measure and a corresponding quantitative measure indicative of a concentration of molecules in an eluate of the chromatograph) apparatus, estimating (630) a size measure indicative of molecular size of the molecules in the eluate, rendering (640) a representation (300) indicative of the quantitative measure and the size measure, controlling (650) a display to display the representation to a user of the chromatography apparatus.