A method of analysis using mass spectrometry and/or ion mobility spectrometry is disclosed comprising: (a) using a first device to generate smoke, aerosol or vapour from a target in vitro or ex vivo cell population; (b) mass analysing and/or ion mobility analysing said smoke, aerosol or vapour, or ions derived therefrom, in order to obtain spectrometric data; and (c) analysing said spectrometric data in order to identify and/or characterise said target cell population or one or more cells and/or compounds present in said target cell population.

A detection device for detecting the presence of a substance of interest in a sample is described. The device can include a data store comprising executable instructions for at least one convolutional neural network, CNN, configured to process images: and a processor coupled to the data store and configured to execute the instructions to operate the at least one CNN. The detection device can be configured to: obtain spectrometry data, operate a first one of the CNNs to process the spectrometry data to obtain a first CNN output; apply a mask to the spectrometry data to obtain masked data; operate a second one of the CNNs to process the masked data to obtain a second CNN output; and determine if the substance of interest is present in the sample based on both the first CNN output and the second CNN output.

In a DIA method, a specified precursor ion m/z range of interest is divided into a set of two or more precursor ion mass selection windows. A tandem mass spectrometer is instructed to select, dissociate using a first dissociation technique, and mass analyze each precursor ion mass selection window of the set within a specified cycle time. Product ion intensity and m/z measurements are produced for each window of the set using the first dissociation technique. The tandem mass spectrometer is also instructed to select, dissociate using a second dissociation technique, and mass analyze each precursor ion mass selection window of the set within the same cycle time. Product ion intensity and m/z measurements are produced for each window of the set using the second dissociation technique. Product ion measurements from both the first and second dissociation techniques are used to identify or quantitate compounds of a sample.

Disclosed is a method and device for the mass spectrometric quantification of two or more known target ion species, in which a mass spectrometric signal, composed of signal components of the two or more target ion species, which are not mass resolved in the mass spectrum, is weighted with quantification functions and summed, and a quantification parameter is determined for the two or more target ion species from the weighted sums.

Disclosed are embodiments directed to a multi-ion identification device, a system and method using the same to utilize chemical ionization in multiple adduct formation from the substances in the sampled gas of a gas sample being addressed to be analyzed in a mass analyzer. The multi-ion identification device includes a buffering region to have the sample flow turbulence decayed before the sample flow entrance to the ionization region)) utilizing chemical ionization by reagents from an ensemble of reagent ion towers.

A method for identifying by mass spectrometry an unknown microorganism subgroup among a set of reference subgroups, including a step of constructing one knowledgebase and one classifying model per associated subgroup on the basis of the acquisition of at least one set of learning spectra of microorganisms identified as belonging to the subgroups of a group and including: constructing an adjusting model allowing mass-to-charge offsets of the acquired spectra to be corrected on the basis of reference masses-to-charges that are common to the various subgroups; adjusting the masses-to-charges of all of the lists of peaks of the learning spectra and constructing one classifying model per subgroup and the associated knowledgebase on the basis of the adjusted learning spectra.

A mass spectrometer support apparatus includes a deconvolution logic and a centroider logic. The deconvolution logic is configured to deconvolve a mass spectrum measured by a mass spectrometer using an approximate peak shape. The centroider logic is configured to integrate the deconvolved spectrum and populate a sparse vector of peak locations.

A mass spectrometer support apparatus includes a peak shape logic to determine one or more peak shapes using a calibration mass spectrum and known peak locations; and a tuning logic to adjust instrument parameters to achieve a selected peak width. A method for tuning a quadrupole-based mass spectrometer includes determining one or more peak shapes using a calibration mass spectrum and known peak locations; and adjusting instrument parameters to achieve a selected peak width.

Disclosed are techniques for mass spectrometry. In one example, an isotopologue of a target analyte is added to a sample. The sample and isotopologue are analyzed as it elutes from a chromatography system to form precursor ions. The precursor ions are mass analysed using a data independent acquisition (DIA) methodology comprising performing mass analysis scans in the MS1 domain and performing mass analysis scans in the MS2 domain. Upon identifying that the isotopologue is eluting from the chromatography system, a plurality of target scans are performed, each having a target isolation window including a mass to charge ratio representative of the target analyte over the duration of a chromatographic peak of the isotopologue for at least one of identification and quantitation of the target analyte. The target scans are configured to provide additional quantitation data for the target analyte.

A mode of a chromatograph mass spectrometer configured to collect chromatograph mass spectrometry data by repeatedly performing MS analysis and MS/MS analysis or only MS/MS analysis according to a predetermined condition in the mass spectrometer unit on a sample containing a compound separated by a chromatograph unit; a scatter diagram creation section (45) configured to create, based on the data collected by the measurement unit, a scatter diagram in which a retention time and a mass-to-charge ratio of precursor ions are set to axes orthogonal to each other and positions or ranges of the precursor ions from which MS/MS spectra are acquired are plotted; a spectrum creation unit (46) configured to create MS/MS spectra corresponding to the precursor ions indicated on the scatter diagram; and a display processing unit (48) configured to display the scatter diagram and the MS/MS spectra together on a screen of a display unit.