A method for analyzing a sample includes identifying a plurality of precursors for analysis and grouping the precursors into two or more groups. The precursors are grouped such that for the precursors within a group the masses of ions of the precursors in the group are within a first mass range, and the number of precursors within the group is below a maximum allowable number of precursors. The method further includes generating ions from the sample; isolating precursor ions of a group; determining the mass-to-charge ratio of the precursor ions or fragments thereof; and repeating the isolating and determining steps for each group. The method also includes identifying or quantifying the presence of one or more precursors within the sample based on the presence of fragmented ions having a mass-to-charge ratio corresponding to the product ions for the one or more precursors.

A device and associated method are disclosed for interfacing an ion trap to a pulsed mass analyzer (such as a time-of-flight analyzer) in a mass spectrometer. The device includes a plurality of separate confinement cells and structures for directing ions into a selected one of the confinement cells. Ions are ejected from the ion trap in a series of temporally successive ion packets. Each ion packet (which may consist of ions of like mass-to-charge ratio), is received by the ion interface device, fragmented to form product ions, and then stored and cooled in the selected confinement cell. Storage and cooling of the ion packet occurs concurrently with the receipt and storage of at least one later-ejected ion packet. After a predetermined cooling period, the ion packet is released to the mass analyzer for acquisition of a mass spectrum.

In DM-SWATH a plurality of CoVs and a precursor ion mass range are received. A processor performs an iterative series of steps for each CoV of the plurality of CoVs. For each CoV of the plurality of CoVs, the CoV is applied to the DMS device to select a group of precursor ions. A mass filter is instructed to select precursor ions of the group that are within the precursor ion mass range, producing a subgroup of precursor ions. A fragmentation device is instructed to fragment the subgroup of precursor ions, producing a group of product ions. A mass analyzer is instructed to measure the intensity and m/z of the group of product ions, producing a product ion spectrum for each CoV of the plurality of CoVs. DM-SWATH is further used to validate if a known compound is in a sample.

A method of mass spectrometry is disclosed comprising: a) providing temporally separated precursor ions; b) mass analyzing separated precursor ions, and/or product ions derived therefrom, during a plurality of sequential acquisition periods, wherein the value of an operational parameter of the spectrometer is varied during the different acquisition periods; c) storing the spectral data obtained in each acquisition period along with its respective value of the operational parameter; d) interrogating the stored spectral data and determining which of the spectral data for a precursor ion or product ions meets a predetermined criterion, and determining the value of the operational parameter that provides this mass spectral data as a target operational parameter value; and e) mass analyzing again the precursor or product ions whilst the operational parameter is set to the target operational parameter value.

A method of screening a sample for at least one compound of interest is disclosed. The method comprises comparing the ion mobility and at least one further physicochemical property of the ions of a compound of interest to the same properties of candidate ions in the sample. The properties of the compound of interest are matched to those of a candidate ion in the sample then the sample may be determined to comprise the compound of interest.

The operation efficiency and accuracy of the simultaneous analysis of phospholipids, including fatty acid compositions are increased. After a first-time LC/MS/MS analysis for determining the phospholipid classes of the phospholipid contained in a sample is performed (S2-S3), a second-time LC/MS/MS analysis for determining fatty acid compositions is performed only for the detected phospholipids (S4-S8). By associating a method list in which an MRM transition for phospholipid class determination is recorded for each compound of phospholipid classes with a method list in which an MRM transition for fatty acid composition determination is recorded for each phospholipid compound, it is possible to promptly select MRM transitions for fatty acid composition determination that correspond to compounds of the detected phospholipid classes, and to easily create an analysis method for the second-time analysis.

A method for analysing an aliphatic compound by mass spectrometry which comprises: (i) ionising an aliphatic compound in the presence of a heterocyclic modifier; and (ii) mass analysing the resulting ions to obtain mass spectrometric data.

A scan of a separating sample is received by a mass spectrometer at each interval of a plurality of intervals. The spectrometer performs at each interval one or more mass spectrometry scans. The scans have one or more sequential mass window widths in order to span an entire mass range at each interval and produce a collection of spectra for the entire mass range for the plurality of intervals. One or more peaks at one or more different intervals in the collection of spectra are identified for a fragment ion. A mass spectrum of the entire mass range is retrieved for each interval of each peak. Values for one or more ion characteristics of a mass-to-charge ratio peak in the mass spectrum corresponding to each peak are compared to one or more known values for the fragment ion. Each peak is scored based on the comparison.

A method of mass spectrometry is disclosed for determining if a mutated variant of a target protein is present in a sample. The method comprises subjecting the sample to fragmentation so as to cause said target protein to fragment to form second generation fragment ions, and then mass analysing these fragment ions to obtain spectral data. The method determines if a mutated variant is present in the sample by determining that an ion in the spectral data has a mass to charge ratio that differs from the mass to charge ratio of an ion that would be observed if said target protein was a normal unmutated version of said target protein, and by an amount that corresponds to a mass difference that would be caused by the target protein being a mutated variant of said target protein. This method of analysing second generation fragment ions if a rapid and efficiency method of analysing a sample.

A method of identifying precursor ion species from their fragments comprises obtaining mass spectra of a plurality of precursor ion species and their fragments to high mass accuracy. The fragment mass spectrum, obtained from fragmentation of multiple precursor ion species, is then scanned it identify pairs of fragments whose combined mass matches the mass of one of the precursor ion species. Once pairs of fragment ion shave been matched to precursor ions, the composite fragment ion spectrum is broken down into portions, one per fragment pair. Analysis continues until no further pairs are identified. A simplified fragment ion spectrum is then reconstructed for each precursor sample ion by stitching together the broken down sections of the composite fragment spectrum. The resultant reconstructed, simplified fragment spectra are sent to a search engine which returns a score-sorted list of likely candidates for each synthetic fragment ion spectrum.