Nuclear magnetic resonance analysis systems and methods
A system and method include an analysis control unit configured to receive nuclear magnetic resonance (NMR) data of a sample. A reference database is in communication with the analysis control unit. The reference database stores standard data including information regarding a plurality of standards for chemical compounds, and may also store information regarding quantum mechanical spectral analysis (QMSA) model data and test method data. The analysis control unit is further configured to compare the NMR data with the standard data to determine if the NMR data is associated with one of the plurality of standards, and identify one or more differences between the NMR data and the one of the plurality of standards.
1 . A system comprising:
a nuclear magnetic resonance (NMR) sub-system configured to operate on a sample to obtain an NMR spectrum of the sample;
an analysis control unit configured to receive the NMR spectrum of the sample obtained by the NMR sub-system; and
a reference database in communication with the analysis control unit, wherein the reference database stores a plurality of standards associated with different corresponding chemical compounds and stores quantum mechanical spectral analysis (QMSA) models corresponding to different individual standards of the list of standards in the reference database,
wherein the analysis control unit is configured to:
compare the NMR spectrum of the sample with the QMSA models in the reference database;
determine, via the comparison, that the NMR spectrum of the sample matches a first QMSA model of the QMSA models, the first QMSA model associated with a first standard of the standards, the first standard associated with a first chemical compound;
identify that the sample includes the first chemical compound in response to determining that the NMR spectrum matches the first QMSA model;
identify one or more differences between spectral structures within the NMR spectrum of the sample and the first QMSA model;
determine an impurity test result based on the one or more differences that are identified between the NMR spectrum of the sample and the first QMSA model; and
output the impurity test result for presentation by a display.
2 . The system of claim 1 , wherein the sample is an amount of a drug or medicine.
3 . The system of claim 1 , further comprising a user interface in communication with the analysis control unit, the user interface including the display.
4 . The system of claim 3 , wherein the analysis control unit is further configured to output a chemical identification test result, which is presented by the display, wherein the chemical identification test result indicates that the sample is associated with the first standard and includes the first chemical compound.
5 . The system of claim 3 , wherein the analysis control unit is further configured to output a quantitative test result, which is shown on the display, wherein the quantitative test result indicates a concentration of the sample.
6 . The system of claim 1 , wherein the analysis control unit is configured to control operation of the NMR sub-system.
7 . The system of claim 1 , wherein the analysis control unit is configured to automatically compare without human intervention, and automatically identify without human intervention by automatically processing NMR spectral data including baseline and phasing prior to analysis, and automatically analyzing the NMR spectral data with the first QMSA model.
8 . The system of claim 1 , wherein the analysis control unit is also configured to:
determine, via the comparison, that the NMR spectrum of the sample matches a second QMSA model of the QMSA models, the second QMSA models associated with a second standard of the standards, the second standard associated with a second chemical compound;
identify that the sample includes both the first and second chemical compounds in response to determining that the NMR spectrum matches the second QMSA model; and
identify one or more differences between the spectral structures within the NMR spectrum of the sample and the second QMSA model.
9 . The system of claim 1 , wherein the first standard represents a pure state of the first chemical compound, and the impurity test result is a quantitative value that indicates an extent that the NMR spectrum of the sample deviates from the pure state of the first chemical compound.
10 . The system of claim 1 , further comprising a reference control unit configured to generate the QMSA models based on the corresponding standards and store the QMSA models in the reference database.
11 . The system of claim 1 , wherein the analysis control unit is configured to display the first QMSA model and the one or more differences on the display.
12 . A method comprising:
operating on a sample, by a nuclear magnetic resonance (NMR) sub-system, to generate an NMR spectrum of the sample;
receiving, by an analysis control unit, the NMR spectrum of the sample generated by the NMR sub-system;
storing, by a reference database in communication with the analysis control unit, a plurality of standards associated with different corresponding chemical compounds and a plurality of quantum mechanical spectral analysis (QMSA) models, the QMSA models corresponding to different individual standards of the list of standards in the reference database;
comparing, by the analysis control unit, the NMR spectrum of the sample with the QMSA models in the reference database;
determining, by the analysis control unit, that the NMR spectrum of the sample matches a first QMSA model of the QMSA models, the first QMSA model associated with a first standard of the standards, the first standard associated with a first chemical compound;
identifying, by the analysis control unit, that the sample includes the first chemical compound in response to determining that the NMR spectrum matches the first QMSA model;
identifying, by the analysis control unit, one or more differences between spectral structures within the NMR spectrum of the sample and the first QMSA model;
determining, by the analysis control unit, an impurity test result based on the one or more differences that are identified between the NMR spectrum of the sample and the first QMSA model; and
outputting, by the analysis control unit, the impurity test result for presentation by a display.
13 . The method of claim 12 , wherein the sample is an amount of a drug or medicine.
14 . The method of claim 12 , further comprising communicatively coupling a user interface with the analysis control unit, the user interface including the display.
15 . The method of claim 14 , further comprising:
outputting, by the analysis control unit, a chemical identification test result, wherein the chemical identification test result indicates that the sample is associated with the first standard and includes the first chemical compound; and
showing the chemical identification test result by the display.
16 . The method of claim 14 , further comprising:
outputting, by the analysis control unit, a quantitative test result, wherein the quantitative test result indicates a concentration of the sample; and
showing the quantitative test result on the display.
17 . The method of claim 12 , further comprising controlling, by the analysis control unit, operation of the NMR sub-system.
18 . The method of claim 12 , wherein each of said comparing and said identifying occur automatically without human intervention.
19 . The method of claim 12 , wherein the first standard represents a pure state of the first chemical compound, and determining the impurity test result comprises calculating, by the analysis control unit, a quantitative value indicating an extent that the NMR spectrum of the sample deviates from the pure state of the first chemical compound.
20 . The method of claim 12 , further comprising displaying, by the analysis control unit, the first QMSA model and the one or more differences on the display.