Micromass UK Limited

Waters Technologies Ireland Limited

Richard Denny

Keith George Richardson

Jason Lee Wildgoose

Martin Raymond Green

John Brian Hoyes

Paul Robert Murray

John Skilling

Emmanuelle Claude

Stephen John Platt

David Darrell Williams

Mark McDowall

Mark Williams Towers

Kieran Neeson

Steven Derek Pringle

Anthony James Gilbert

Jeffrey Mark Brown

Peter Nixon

Jeffery Mark Brown

Marc Victor Gorenstein

Garry Michael Scott

Allen Caswell

Jose L De Corral

Richard Chapman

Paul Slater

Keith Richardson

Disclosed herein is a method of processing mass spectral data comprising making direct calibration measurements to determine a calibration shift of the mass spectrometry instrument at a calibration time and determining a set of intrinsic ion species that persist across multiple acquisition periods. The direct calibration measurements are then used together with an expected variation in calibration shift as well as the set of intrinsic ion species to calculate the calibration shift of the mass spectrometry instrument at one or more time point(s) of interest other than the calibration time.

Mass spectrometer calibration

A method of time of flight (ToF) mass spectrometry comprising: pushing ions into a ToF mass analyser in a plurality of pushes, wherein the time spacing between adjacent pushes is shorter than either the longest flight time, or the range of flight times, of the ions; detecting the ions so as to obtain spectral data; decoding the spectral data to determine first mass spectral data relating to ions pushed into the ToF mass analyser by a first plurality of the pushes (P-P), and allocating this first mass spectral data to a first time stamp (t); and decoding the spectral data to determine second mass spectral data relating to ions pushed into the ToF mass analyser by a second plurality of the pushes (P-P), and allocating this second mass spectral data to a second time-stamp (t); wherein the first and second time-stamps have a time difference therebetween that is shorter than said longest flight time, or said range of flight times (), in the ToF mass analyser.

Multiplexed time of flight mass spectrometer

There is provided a method of decoding a first data set obtained from a time of flight (ToF) mass analyser operating according to an encoded frequency pulsing (EFP) scheme. The method comprises generating a mock data set based on a model set of ions taking account of the EFP pattern and the flight time distribution of the ions. The model set of ions is then iteratively updated using the first data set to determine a second, decoded data set.

Decoding multiplexed mass spectral data

A method of correcting mass spectral data comprises making calibration measurements of first intrinsic components (A, B, C) at one or more calibration times (t1) using calibrants which have known mass to charge ratio (m/z) values or previously mass measured mass to charge ratio (m/z) values, making a list of second intrinsic components (D, E, F) which are present during more than one acquisition periods, wherein the second intrinsic components have mass to charge ratio (m/z) values that were not present or observed during or close to the one or more calibration times (t1) but which do overlap in time with the first intrinsic components (A, B, C), and utilising the list to calculate a mass or mass to charge ratio (m/z) correction factor for one or more acquisition periods which are not close or adjacent in time to an acquisition period containing a directly calibrated mass to charge ratio (m/z) value.

Adaptive intrinsic lock mass correction

Techniques for real-time or substantially real-time peak detection are described. In one embodiment, for example, logic coupled to memory may be configured to receive data from at least one analytical instrument and perform processing or analysis on the received data. Moreover, the logic may be configured to determine, via one or more GPUs or CPUs (or both), one or more peaks based on the processing or the analysis of the received data and generate peak detection data based on the detected one or more peaks in real-time or substantially real-time. Other embodiments are described.

Real-time peak detection

A method of mass spectrometry is disclosed comprising passing ions to an oversampled Time of Flight mass analyser () and sequentially recording ion signals on a plurality of different channels () to obtain a plurality of first oversampled mass spectral data sets of reduced complexity. An upstream separation device () may be provided to further reduce the complexity of each of the mass spectral data sets.

Oversampled time of flight mass spectrometry

A method of assessing mass spectral peaks obtained by a mass spectrometer is disclosed. The method comprises: providing mass spectral data; selecting a chemical compound thought to have been analysed to provide said experimentally observed data, and modelling the spectral data predicted to be detected if the compound was to be mass analysed. Modelling comprises: generating a first set of spectral data including at least one mass peak that is predicted to be detected for the selected compound; generating a second set of spectral data by duplicating at least part of the first set of spectral data and shifting at least one mass peak in mass to charge ratio relative to the corresponding at least one mass peak in the first set of spectral data; and summing the amplitudes of the first and second sets of spectral data to produce a model data set having at least one mass peak.

Peak assessment for mass spectrometers

A hardware module which operatively carries out a method of compressing mass spectral data, the method comprising: receiving a first signal output from an ion detector of a mass spectrometer; processing the first signal to a digital signal at an output being data frame types representative of the first signal output; temporarily storing the data frame types in a memory block and reading a data frame from the memory block and determining its data frame type and according to its data frame type compressing the data frame according to one or more compression algorithms to generate a compressed data output stream.

Mass spectrometer

A method of mass spectrometry is disclosed comprising digitizing a plurality of individual signals or transients and summing the plurality of digitized signals or transients or data relating to the plurality of digitized signals or transients to generate a composite mass spectral data set. The method further comprises determining in relation to the composite mass spectral data set an indication of the proportion of instances that intensity values relating to the individual digitized signals or transients either: (i) exceeded or approached a threshold value; (ii) suffered from saturation or approached saturation; or (iii) resulted from the dynamic range of an ion detector system being exceeded or approached.

Method of recording ADC saturation

The present invention relates to a method of mass spectrometry, an apparatus adapted to perform the method and a mass spectrometer. More particularly, but not exclusively, the present invention relates to a method of mass spectrometry comprising the step of associating parent and fragmentation ions from a sample by measuring the parent and fragmentation ions from two or more different areas of the sample and identifying changes in the number of parent ions between the areas in the sample, and corresponding changes in the number of fragmentation ions between the two areas.

Method of mass spectrometry and a mass spectrometer

A method of mass spectrometry is disclosed wherein a signal output from an ion detector is digitized by an Analogue to Digital Converter and is then deconvoluted to determine one or more ion arrival times and one more ion arrival intensities. The process of deconvoluting the ion signal involves determining a point spread function characteristic of an ion arriving at and being detected by the ion detector. A distribution of ion arrival times which produces a best fit to the digitised signal is then determined given that each ion arrival is assumed to produce a response given by the point spread function. A plurality of ion arrival times are then combined to produce a composite ion arrival time-intensity spectrum.

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Staffordshire, United Kingdom

Richard Denny