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US 2026/0311981 A1Published application
Mass spectrometry calibration
AssigneeMicromass UK Limited
InventorKeith George Richardson
Life of this patent
Estimating the term…
Abstract
A method of calibrating a charge detection mass spectrometer, comprising: analysing ions of one or more calibrant species using said charge detection mass spectrometer so as to obtain data representative of the mass to charge ratios of the ions, where a minimum mass is known for an ion of each calibrant species; and using said data, said minimum mass, and an additional mass value representing a mass that may be attached to each of the one or more calibrant species during said analysing to determine a calibration parameter that relates data obtained when analysing a given ion species using said charge detection mass spectrometer to its mass to charge ratio.
Claims58
A method of calibrating a charge detection mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said charge detection mass spectrometer so as to obtain data representative of the mass to charge ratios of the ions, where a minimum mass is known for an ion of each calibrant species;
- and
- using said data, said minimum mass, and an additional mass value representing a mass that may be attached to each of the one or more calibrant species during said analysing to determine a calibration parameter that relates data obtained when analysing a given ion species using said charge detection mass spectrometer to its mass to charge ratio.
The method of any preceding claim, wherein said analysing ions of one or more calibrant species comprises analysing ions of multiple different calibrant species so as to obtain said data.
The method of any preceding claim, wherein at least one charge state of the ions of each calibrant species analysed is known, and wherein the at least one charge state is used, along with the corresponding minimum mass, additional mass value, and data from said analysing step to determine the calibration parameter.
The method of any preceding claim, where all ions of a given calibrant species are considered to have the same additional mass;
- and/or
- where ions of different calibrant species are considered to have respective additional masses that are different from each other.
The method of any preceding claim, wherein said analysing ions comprises causing each ion to oscillate in an ion trap and measuring the frequency at which the ion oscillates so as to obtain said data representative of the mass to charge ratio of the ion.
The method of any preceding claim, comprising:
- providing a model that relates said data to parameters representing:
- (i) said minimum mass of each calibrant species, (ii) said additional mass for each calibrant species, (iii) at least one charge state for ions of each calibrant species, and (iv) said calibration parameter;
- specifying a function that provides a likelihood, or goodness of fit, of the model to the data for a given set of values for said parameters;
- and
- using said model, said function and said data to determine a value of the calibration parameter, optionally together with a value for the uncertainty associated with this determined value of the calibration parameter.
2 more elements
The method of any one of claims 10 to 13, wherein the value of the calibration parameter is unknown, and a second prior probability distribution is provided for this parameter.
A method of charge detection mass spectrometry comprising:
- providing a charge detection mass spectrometer;
- determining a calibration parameter that relates data obtained by the mass spectrometer when analysing a given ion species to its mass to charge ratio by performing a method as claimed in any preceding claim;
- analysing at least one ion of one or more further ion species in the mass spectrometer so as to obtain data representative of the mass to charge ratio of the at least one ion;
- and
- determining the mass to charge ratios of said at least one ion using said data for said at least one ion and said calibration parameter.
2 more elements
A computer implemented method for calibrating a charge detection mass spectrometer comprising:
- receiving data representative of the mass to charge ratios of ions of one or more calibrant species, along with a known minimum mass for the ions of each calibrant species;
- and
- using said data, said minimum mass, an and additional mass value representing a mass that may be attached to each of the one or more calibrant species during said analysing to determine a calibration parameter that relates data obtained when analysing a given ion species using said charge detection mass spectrometer to its mass to charge ratio.
A charge detection mass spectrometer comprising:
- an analyser for analysing ions of one or more calibrant species so as to obtain data representative of the mass to charge ratios of the ions;
- and
- control circuitry configured to control the mass spectrometer to:
- access known values for a minimum mass for the ions of each of said calibrant species;
- and
- use said data, said minimum mass, and an additional mass value representing a mass that may be attached to each of the one or more calibrant species during said analysing to determine a calibration parameter that relates data obtained when analysing a given ion species using said charge detection mass spectrometer to its mass to charge ratio.
3 more elements
A method of calibrating a charge detection mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said charge detection mass spectrometer so as to obtain a data pair for each ion that is detected, where the data pair comprises a first value related to the mass to charge ratio of the ion and a second value related to the charge of the ion;
- arranging the data pairs as spectral data that represents the abundance of ions as a function of the first value related to mass to charge ratio;
- and
- performing mass to charge ratio peak locating on said spectral data by using a model that relates said spectral data to a set of parameters.
1 more element
A method of calibrating a charge detection mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said charge detection mass spectrometer so as to obtain data related to the mass to charge ratios and charges of the ions;
- and
- a) determining charge state related peak positions for the ions by using a model that relates said data to one or more parameters;
- and/or
- b) inferring mass to charge ratio related peak positions for the ions by using a model that relates said data to one or more parameters.
2 more elements
A method of calibrating a charge detection mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said charge detection mass spectrometer so as to obtain data representative of the charge states of the ions;
- and
- using a model that relates said data to calibration parameters that relate data obtained when analysing a given ion using said charge detection mass spectrometer to its charge state.
A method of calibrating a charge detection mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said charge detection mass spectrometer so as to obtain a data pair for each ion that is analysed, where the data pair comprises a first value related to the mass to charge ratio of the ion and a second value related to the charge of the ion;
- selecting only a subset of the data pairs that have certain combinations of said first and second values;
- arranging the subset of data pairs as spectral data that represents the abundance of ions as a function of the first value related to mass to charge ratio, and optionally also as a function of the second value related to charge state;
- and
- performing peak locating on said spectral data.
2 more elements
A method of mass spectrometry comprising:
- analysing ions of one or more ion species using a charge detection mass spectrometer so as to obtain data representative of the mass to charge ratios of the ions;
- providing a model that relates said data to parameters including a known minimum mass of each ion species, and an additional mass that may be attached to an ion of each ion species during said analysing;
- specifying a function that provides a likelihood, or goodness of fit, of the model to the data for a given set of values for said parameters;
- using said model, said function and said data to calculate a value of the additional mass that fits said data;
- and
- determining if the calculated value of additional mass differs from a pre-selected value for the additional mass by more than a threshold amount, or falls outside of a preselected range of values for the additional mass.
3 more elements
A method of mass spectrometry comprising:
- analysing ions of one or more ion species using a charge detection mass spectrometer so as to obtain a data pair for each ion that is detected, where the data pair comprises a first value related to the mass to charge ratio of the ion and a second value related to the charge of the ion;
- arranging the data pairs as spectral data that represents the abundance of ions as a function of the first value related to mass to charge ratio;
- and
- providing a model that relates said spectral data to a set of parameters that includes parameters representing the mass to charge ratio peak width and/or peak shape for each charge state of said one of the ion species;
- specifying a function that provides a likelihood, or goodness of fit, of the model to the spectral data for a given set of values for said parameters;
- using said model, said function and said spectral data to calculate the mass to charge ratio peak width and/or peak shape that fits the data;
- and
- determining if the calculated peak width and/or peak shape differs from a pre-selected peak width and/or peak shape.
5 more elements
A method of mass spectrometry comprising:
- analysing ions of one or more calibrant ion species using a charge detection mass spectrometer by admitting multiple ions into an ion trap, trapping these ions simultaneously and causing them to oscillate in the ion trap, and measuring the frequency at which each ion oscillates so as to obtain a value related to its mass to charge ratio;
- wherein ions travelling to said ion trap are attenuated by an ion attenuator so as to restrict the number of ions admitted into and simultaneously trapped in the ion trap.
A method of calibrating a mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said mass spectrometer so as to obtain data representative of the mass to charge ratios of the ions, where a minimum mass is known for an ion of each calibrant species;
- and
- using said data, said minimum mass, and an additional mass value representing a mass that may be attached to each of the one or more calibrant species during said analysing to determine a calibration parameter that relates data obtained when analysing a given ion species using said mass spectrometer to its mass to charge ratio.
A method of calibrating a mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said mass spectrometer so as to obtain data for each ion that is detected, where the data comprises a first value related to the mass to charge ratio of the ion;
- arranging the data as spectral data that represents the abundance of ions as a function of the first value related to mass to charge ratio;
- and
- performing peak locating on said spectral data by using a model that relates said spectral data to a set of parameters that, optionally, includes one or more parameters that represent the mass for each ion of each calibrant species and a parameter that relates a first value measured by the spectrometer to a mass to charge ratio.
1 more element
A method of calibrating a mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said mass spectrometer so as to obtain data related to the mass to charge ratios and charges of the ions;
- and
- a) determining charge state related peak positions for the ions by using a model that relates said data to one or more parameters;
- and/or
- b) inferring mass to charge ratio related peak positions for the ions by using a model that relates said data to one or more parameters.
2 more elements
A method of calibrating a mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said mass spectrometer so as to obtain data representative of the charge states of the ions;
- and
- using a model that relates said data to calibration parameters that relate data obtained when analysing a given ion using said mass spectrometer to its charge state.
A method of calibrating a mass spectrometer, comprising:
- analysing ions of one or more calibrant species using said spectrometer so as to obtain a data pair for each ion that is analysed, where the data pair comprises a first value related to the mass to charge ratio of the ion and a second value related to another physicochemical property, such as mobility;
- selecting only a subset of the data pairs that have certain combinations of said first and second values;
- arranging the subset of data pairs as spectral data that represents the abundance of ions as a function of the first value related to mass to charge ratio, and optionally also as a function of the second value;
- and
- performing peak locating on said spectral data.
2 more elements
A method of mass spectrometry comprising:
- analysing ions of one or more ion species using a mass spectrometer so as to obtain data representative of the mass to charge ratios of the ions;
- providing a model that relates said data to parameters including a known minimum mass of each ion species, and an additional mass that may be attached to an ion of each ion species during said analysing;
- specifying a function that provides a likelihood, or goodness of fit, of the model to the data for a given set of values for said parameters;
- using said model, said function and said data to calculate a value of the additional mass that fits said data;
- and
- determining if the calculated value of additional mass differs from a pre-selected value for the additional mass by more than a threshold amount, or falls outside of a preselected range of values for the additional mass.
3 more elements
A method of mass spectrometry comprising:
- analysing ions of one or more ion species using a mass spectrometer so as to obtain data representative of the mass to charge ratios of the ions;
- arranging the data as spectral data that represents the abundance of ions as a function of mass to charge ratio;
- and
- providing a model that relates said spectral data to a set of parameters that includes parameters representing the mass to charge ratio peak width and/or peak shape said one of the ion species;
- specifying a function that provides a likelihood, or goodness of fit, of the model to the spectral data for a given set of values for said parameters;
- using said model, said function and said spectral data to calculate the mass to charge ratio peak width and/or peak shape that fits the data;
- and
- determining if the calculated peak width and/or peak shape differs from a pre-selected peak width and/or peak shape.
5 more elements
A method of mass spectrometry comprising:
- analysing ions of one or more calibrant ion species using a mass spectrometer by admitting multiple ions into an ion trap, trapping these ions simultaneously and causing them to oscillate in the ion trap, and measuring the frequency at which each ion oscillates so as to obtain a value related to its mass to charge ratio;
- wherein ions travelling to said ion trap are attenuated by an ion attenuator so as to restrict the number of ions admitted into and simultaneously trapped in the ion trap.
Dependencies are inferred from the claim text.