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AssigneeUniversity of Canterbury
InventorsYevgen MATVIYCHUK, Daniel Joseph HOLLAND
Estimating the term…
Method for determining the concentrations of constituent chemical species in a mixture, including the steps of: using nuclear magnetic resonance spectroscopy, acquiring an NMR measurement for a sample of the mixture; and for each of the constituent chemical species, retrieving a reference model representative of the NMR FID signal or frequency domain spectra from a database. Each model has a number of parameters, and for at least one of the constituent chemical species, the reference model is a quantum mechanical model. The method further includes, using a computer, generating a model signal for the mixture and adjusting some or all of the model parameters to fit the model signal to the measured data; and based on the fitted model signal, calculating and displaying the concentrations of the constituent species in the sample.
A method of determining the concentrations of constituent chemical species in a mixture, comprising:
A method as claimed in any preceding claim, further comprising the step of hierarchically arranging the reference models for the chemical species.
A method as claimed in any preceding claim, wherein at least one of the constituent chemical species reference models is specified in terms of the transition peaks with parameters found by diagonalization of the spin Hamiltonian.
A method as claimed in any preceding claim, wherein at least one of the constituent chemical species reference models is a quantum mechanical model utilising temporal propagation.
A method as claimed in any preceding claim, wherein different types of models are used to generate the reference signals of different constituent species, the models each being selected from:
A method as claimed in any preceding claim, wherein the reference signal for at least one of the chemical species is independent of the NMR instrument's field strength.
A method as claimed in any preceding claim, wherein the mixture contains K chemical species, and the NMR signal (x) for the mixture is a superposition of the reference signals uk of the constituent chemical species, modelled according to:
A method as claimed in any preceding claim, wherein the acquired NMR measurement is obtained using single pulse 1H NMR
A method as claimed in any preceding claim, the method further comprises the step of using marginal posterior distributions of the intensity estimators to analyse the uncertainties in their calculated values.
A method as claimed in any preceding claim, wherein the step of fitting the model signal, or calculating the concentrations of the constituent species further comprises the step of performing line shape correction.
A method as claimed in any preceding claim, wherein the step of fitting the model signal, or calculating the concentrations of the constituent species comprises utilising a generalized least squares (GLS) estimator.
A method as claimed in any preceding claim, wherein the mixture comprises sugars.
A system for determining the concentrations of constituent chemical species in a mixture, comprising:
A non-transient computer readable medium containing program instructions for causing a computer to:
Dependencies are inferred from the claim text.