High-resolution mass spectrum accurate molecular formula forecasting method

A technology of high-resolution mass spectrometry and prediction method, which can be used in measurement devices, analysis materials, and material analysis by electromagnetic means. , predict the effect of speed and efficiency improvements

Inactive Publication Date: 2014-05-14
CHENGDU INST OF BIOLOGY CHINESE ACAD OF S
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Problems solved by technology

However, it also has some disadvantages. For example, the number of predicted molecular formulas is still very large, and the top molecular formulas sorted only by the error between the theoretical and experimental values ​​of the isotope pattern are still very likely not to be the correct molecular formula.
[0005] The above method can predict many unreasonable molecular formulas, and the ranking of correct molecular formulas is difficult to improve. The fundamental reason is that the probability of molecular formulas existing in reality is not considered.

Method used

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  • High-resolution mass spectrum accurate molecular formula forecasting method
  • High-resolution mass spectrum accurate molecular formula forecasting method
  • High-resolution mass spectrum accurate molecular formula forecasting method

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0049] Embodiment 1: Molecular formula prediction embodiment

[0050] 1. Materials

[0051] The samples were ten compounds with molecular weights from 639 to 1663 Da (Moxidectin, Erythromycin, Digoxin, Rifampicin, Amphotericin B, Rapamycin, Gramicidin S , Cyclosporin A, Vancomycin, Vancomycin, Thiosterpton).

[0052] 2. Instrument

[0053] A Thermo LTQ Orbitrap high-resolution mass spectrometer was used.

[0054] 3. Results

[0055] Using the Thermo LTQ Orbitrap high-resolution mass spectrometer to perform a first-level full scan of these ten compounds to collect their high-resolution data, the obtained data are shown in Table 1 below:

[0056] Table 1. Primary full-scan high-resolution data of ten compounds

[0057] compound

molecular formula

MS Acquisition Mode

mass-to-charge ratio

Moxidectin

C 37 h 53 NO 8

-

638.3698 ([M-H] - )

Erythromycin

C 37 h 67 NO 13

-

732.4539 ([M-H] - )

Digoxin

...

Embodiment 2

[0065] Embodiment 2: Large data set and performance test embodiment

[0066] 1. Materials

[0067] In order to test the performance and accuracy of molecular formula database prediction, we used the SevenGolden Rules project (see http: / / fiehnlab.ucdavis.edu / projects / Seven_Golden_Rules / for the project homepage) as the test data set as a test case. This data set includes The measured high-resolution mass spectrometry data of more than 1200 compounds with molecular weights within 2000 Daltons were obtained.

[0068] 2. Results

[0069] Use the method we established to predict the molecular formula of these data. The prediction parameters used are an allowable mass error of 5ppm, and the element composition is not limited. The candidate molecular formulas are sorted by the frequency of occurrence of the molecular formulas.

[0070] The results show that the top five hit rate is 90.57%, of which 59.88% is the first hit, and 18.94% is the second hit. After filtering with the iso...

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Abstract

The invention discloses a high-resolution mass spectrum accurate molecular formula forecasting method. According to the method, candidate molecular formulas are graded and ranked by mainly adding a condition of a probability that the molecular formula exists in practice so as to improve the rank of the accurate molecular formula. Through actual tests, no matter the speed or accuracy of the method is better than that of a common method. In addition, due to the combination of the method and a common candidate molecular formula screening algorithm, the universality and accuracy of the forecast of the molecular formula can be greatly improved; through the method, accurate molecular formula forecasting can be conveniently carried out on high-resolution mass spectrum data; extremely valuable reference results are provided for operations of analyzing compound structure, and screening known substances or unknown substances.

Description

technical field [0001] The invention relates to the technical field of mass spectrometry, which can be used to improve the accuracy of the molecular formula predicted by high-resolution mass spectrometry data and the ranking of the correct molecular formula among candidate molecular formulas, greatly reduce the number of candidate molecular formulas, and improve the efficiency and accuracy of molecular formula prediction Spend. Background technique [0002] Mass spectrometry has been widely used in various fields in recent years due to its high sensitivity, fast speed, high selectivity, the ability to be used in conjunction with chromatography, and the ability to obtain rich information such as molecular weight and molecular fragments of compounds. [0003] The two most basic capabilities of mass spectrometry are qualitative and quantitative. The characterization of unknown small molecules by mass spectrometry is a challenging problem, and the determination of the correct e...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N27/62
Inventor 夏兵周燕丁立生陈晓珍李宇飞方冬梅
Owner CHENGDU INST OF BIOLOGY CHINESE ACAD OF S
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