Method for Extracting Information Encoded in a Result of an NMR Measurement

Abstract

A method for extracting information encoded in a result of an NMR measurement, including the following steps: providing a first result of an NMR measurement of a sample; providing a second result of an NMR measurement of a calibration sample; calculating a conversion factor being indicative for a dependency between encoded information on the calibration sample and the concentration of at least one constituent of the calibration sample, applying the conversion factor to information encoded in the first result, calculating a validity value for a subset of the encoded information of the first result, the validity value being representative for a fitness of a first subset of the encoded information to be separated from a second subset of the encoded information, and assigning the validity value to the subset of the encoded information for which it was calculated.

Claims

1. A method for extracting information encoded in a result of an NMR measurement, comprising the following steps: a) providing a first result of an NMR measurement of a sample containing at least one constituent, the first result comprising encoded information on the sample, wherein the encoded information comprises subsets, b) providing a second result of an NMR measurement of a calibration sample containing at least one constituent of known concentration, the second result comprising encoded information on the calibration sample, c) calculating a conversion factor being indicative for a dependency between the encoded information on the calibration sample and the concentration of the at least one constituent of the calibration sample, d) applying the conversion factor to the encoded information of the first result, e) calculating a validity value for at least one subset of the encoded information of the first result, the validity value being representative for a fitness of a first subset of the encoded information to be separated from a second subset of the encoded information, and f) assigning the validity value to the subset of the encoded information for which it was calculated.

2. The method according to claim 1, further comprising the following step: generating a list of subsets of information on the sample, comprising a qualitative value for each subset of information in the form of the validity value, and a quantitative value for each subset of encoded information being indicative for a concentration of one of the at least one constituent of the sample.

3. The method according to claim 2, wherein the quantitative value is a concentration value in an SI unit.

4. The method according to claim 1, wherein each subset of encoded information having a validity value above a pre-defined threshold corresponds to a constituent-specific signal of the first result.

5. The method according to claim 1, wherein the at least one constituent of the sample is a constituent, the identity of which is unknown upon obtaining the first result.

6. The method according to claim 1, further comprising the following step: identifying the at least one constituent of the sample and assigning the identified constituent to at least one of the subsets of information of the sample.

7. The method according to claim 1, wherein the at least one constituent of the sample is a constituent, the concentration of which is unknown upon obtaining the first result.

8. The method according to claim 1, wherein the first result is a measured free induction decay or a list of observed NMR signals.

9. The method according to claim 1, wherein the first result is an NMR spectrum of the sample and in that the step of calculating the validity value is carried out by defining a test criterion, by applying the test criterion to at least one NMR line of the NMR spectrum of the sample, and by determining how exactly the at least one NMR line of the NMR spectrum of the sample matches the test criterion.

10. The method according to claim 9, wherein the test criterion is at least one of the group consisting of line width, line form, and distance to an adjacent line.

11. The method according to claim 1, wherein the first result and the second result are generated on the same NMR device.

12. An NMR measuring method, comprising a method for extracting information encoded in a result of an NMR measurement according to claim 1, comprising the following steps: a) obtaining a calibration result by performing an NMR measurement of a calibration sample by means of an NMR device using specific settings of the NMR device, the calibration sample having a defined and known concentration with respect to at least one constituent, b) obtaining a sample result by performing an NMR measurement of a sample by means of the NMR device using the same settings of the NMR device as for obtaining the calibration result, c) repeating step b) for a plurality of samples, d) performing once calculating a conversion factor being indicative for a dependency between the encoded information on the calibration sample and the concentration of the at least one constituent of the calibration sample e) performing the following method steps for each of the measured NMR spectrum: i) applying the conversion factor to the encoded information of the first result, ii) calculating a validity value for at least one subset of the encoded information of the first result, the validity value being representative for a fitness of a first subset of the encoded information to be separated from a second subset of the encoded information, and iii) assigning the validity value to the subset of the encoded information for which it was calculated, wherein the sample result is used as first result and the calibration result is used as second result.

13. The NMR measuring method according to claim 12, wherein a step of obtaining a first control result by performing an NMR measurement of a first control sample by means of the NMR device using the same settings of the NMR device as for obtaining the calibration result, the first control sample having a defined and known concentration with respect to at least one constituent, is performed prior to obtaining the first sample result, and in that a step of obtaining a second control result by performing an NMR measurement of a second control sample by means of the NMR device using the same settings of the NMR device as for obtaining the calibration result, the second control sample having a defined and known concentration with respect to at least one constituent, is performed after the last sample result was obtained.

14. The NMR measuring method according to claim 12, wherein the calibration sample and at least one of the first control sample and the second control sample have an identical composition.

Description

[0047] Details of aspects of the present invention will be explained in the following with respect to an exemplary embodiment and an accompanying FIGURE. In the FIGURES:

[0048] FIG. 1 shows a table comprising different information subsets as example for a result obtained by an embodiment of the instant method.

[0049] FIG. 1 shows a table-like list of information subsets, wherein a qualitative value in form of a validity value is assigned to each subset. In addition, a quantitative value in form of a concentration in mmol/l and thus in a SI unit is assigned to each subset.

[0050] In the exemplary embodiment of FIG. 1, each information subset corresponds to a specific line in an NMR spectrum so that a mean chemical shift can be assigned to the subset. Thus, each subset is characterized by a mean chemical shift that can be assigned to this information subset in the corresponding NMR spectrum. However, it is not necessary to transform the information of an NMR result into an NMR spectrum to differentiate individual information subsets. Rather, these information subsets can also be defined in other forms of representation of the underlying NMR result.

[0051] The validity value according to the exemplary embodiment of FIG. 1 can be between 0 (poor validity) up to 1 (good validity). A threshold of 0.75 was defined. Validity values lying above the range of 0.75 indicate that the respective information subset can be well separated from other information subsets that it has been compared with. Usually, the validity value is calculated for a first information subset lying adjacent to another information subset from which the first information subset should be separated.

[0052] Instantly, information subset A has a validity value of 0.90. This indicates that this information subset can be well separated from information subset B which is the information subset being most closely adjacent to information subset A if the information subsets are represented in a spectrum.

[0053] If the validity value would be below 0.75 (which is not the case for the information subsets represented in FIG. 1), the according information subset could not be well separated from the most adjacent information subset. Therefore, the respective information subset would not be suited to be associated with certain compounds nor with a certain concentration. Rather, it would represent somewhat unclear and thus undefined information that could not readily be evaluated in the respective NMR measuring result.

[0054] The instantly described method is a device-independent method. A quantification of a component of the sample can be done before this component is identified or can be completely skipped.