CN111551646A - Chromatographic peak purity determination method based on mass spectrum similarity - Google Patents
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Abstract
The invention relates to a chromatographic peak purity determination method based on mass spectrum similarity, and belongs to the technical field of chromatographic peak purity detection. Firstly, carrying out chromatographic/mass spectrometric analysis on a sample, selecting a chromatographic peak with the purity to be analyzed, uniformly selecting points with different retention times at the front edge, the peak top and the peak tail of the chromatographic peak respectively, and extracting mass spectrometric ion fragment information corresponding to the points; selecting ion fragments with abundance more than 1% as main ion fragments, and comparing peak areas of all the main ion fragments with chromatographic peak heights of corresponding time points for normalization treatment; and (3) establishing a common mode by using the data of the main ion fragments obtained by detection and taking the point with the maximum intensity on the chromatographic peak, namely the peak top point, as a reference, calculating the cosine similarity of the included angle, and then judging the purity of the chromatographic peak. The method combines the peak purity inspection characteristics of instruments and chemometrics methods, does not need to be internally provided with a more expensive peak purity inspection module, and is accurate in result and simple and feasible.
Description
Technical Field
The invention belongs to the technical field of chromatographic peak purity detection, and particularly relates to a chromatographic peak purity determination method based on mass spectrum similarity.
Background
In the separation and analysis of complex materials (systems), the purity of the peaks, i.e. whether a chromatographic peak is composed of one component or contains two or more components, is of primary concern. Statistics shows that only 20% of actual chromatograms are pure component peaks, and overlapping peaks account for the absolute majority, so that identification of chromatographic peak purity becomes one of the central problems of chromatographic analysis at present. With the development of analytical instrumentation and the development of chemometrics, various methods of discriminating chromatographic peak purity have emerged. To summarize, these methods can be divided into two categories: one is an instrumental method and one is a chemometric method. Substances with similar chromatographic behavior may have large differences in spectra or mass spectra, and such differences can be used for peak purity checks. This method usually relies on instruments for such as HPLC-DAD, HPLC-MS, multi-wavelength multi-channel simultaneous assay, etc. The multi-color spectrum instrument is internally provided with a peak purity checking module, is very convenient to use and has the defect of needing expensive instrument support. Chemometric methods, such as derivative methods, two-dimensional convolution, principal component analysis, progressive factor analysis, and the like, can be used to examine peak purity, in part, without the limitations of the instrument. However, the purity analysis is mainly based on chromatographic peaks, and meanwhile, only two kinds of judgment of purity and impurity can be made on the chromatographic peaks, so that the accuracy of corresponding judgment results cannot be given, and wrong judgment is likely to be made under the condition, and great influence is brought to actual analysis work. Therefore, how to overcome the defects of the prior art is a problem which needs to be solved in the technical field of chromatographic peak purity detection at present.
Disclosure of Invention
The invention aims to solve the defects of the prior art and provides a gas chromatography peak purity determination method based on mass spectrum similarity.
In order to achieve the purpose, the technical scheme adopted by the invention is as follows:
a chromatographic peak purity determination method based on mass spectrum similarity comprises the following steps:
step (1), carrying out chromatographic/mass spectrometric analysis on a sample;
selecting chromatographic peaks with purity to be analyzed, uniformly selecting points with different retention times at the front edge, the peak top and the peak tail of the chromatographic peaks respectively, and extracting corresponding mass spectrum ion fragment information;
step (3), selecting ion fragments with abundance more than 1% as main ion fragments (namely study objects), and comparing peak areas of all the main ion fragments with chromatographic peak heights of corresponding time points for normalization treatment;
and (4) establishing a common mode by using the data of the detected main ion fragments and taking a point with the maximum intensity on the chromatographic peak, namely the peak top point, as a reference, calculating the cosine similarity of the included angle, judging the purity of the chromatographic peak according to the cosine similarity of the included angle, and when the cosine similarity of the included angle of the retention time point of the chromatographic peak selected in the step (2) is more than or equal to 90%, indicating that the chromatographic peak is a pure chromatographic peak.
Further, it is preferable that, in the step (2), when points of different retention times are selected on a chromatographic peak of the purity to be analyzed, the points of maximum intensity on the chromatographic peak, i.e., peak tops, are uniformly selected before and after being symmetrical.
Further, it is preferable that the total number of points of the retention time is not less than 5.
Further, it is preferable that in the step (3), the abundances are arranged from large to small, and not less than 10 ion fragments before are selected as the main ion fragments.
Further, in the step (4), the data of the detected main ion fragments are preferably imported into Chemmind Chempattern2017 pro professional mathematical software to establish a common mode.
The invention is based on the concept of mass spectrum similarity analysis, wherein the mass spectrum similarity refers to extracting main mass spectrum ion fragments corresponding to different time points on a certain chromatographic peak, comparing mass spectra (normalization and coordination mass spectrometry from variable peak sections) by using a normalization method, analyzing the similarity of mass spectrum signals, and judging the purity of the chromatographic peak according to the similarity of various mass spectra. The method mainly determines the purity of the peak by researching the change of particle fragments in the chromatographic peak and analyzing the change condition of the similarity of the ion fragments of the chromatographic peak by taking the ion fragments at the peak top as a standard. The peak with small similarity change with the peak top has high purity; i.e. a peak with a large change in similarity with the peak top and a small purity.
The cosine similarity of the included angle in the invention can be calculated by the existing method.
Compared with the prior art, the invention has the beneficial effects that:
(1) the method does not need to embed a more expensive peak purity checking module, has lower cost and is simple and easy to implement.
(2) The invention combines the peak purity detection characteristics of a mass spectrometer and a chemometric method, and has small error and accurate result.
(3) The purity analysis of the existing detection method is mainly based on chromatographic peaks, and meanwhile, only two kinds of judgment of purity and impurity can be made on the chromatographic peaks, so that the accuracy of corresponding judgment results cannot be given, and wrong judgment is likely to be made under the condition, and great influence is brought to actual analysis work. The method provides probability possibility for judging the peak purity by giving the similarity of mass spectrum fragment ions, and reduces the misjudgment of the peak purity to the greatest extent so as to improve the accuracy of the judgment.
Drawings
FIG. 1 is the chromatographic peak of example 1;
FIG. 2 is a distribution of cosine similarity of included angles of mass spectra at corresponding points of chromatographic peaks in example 1;
FIG. 3 is the chromatographic peak of example 2;
FIG. 4 is the distribution of cosine similarity of included angles of mass spectra at the corresponding points of chromatographic peaks in example 2;
FIG. 5 is the chromatographic peak of example 3;
FIG. 6 is the distribution of cosine similarity of included angle of mass spectrum at the corresponding point of chromatographic peak in example 3.
Detailed Description
The present invention will be described in further detail with reference to examples.
It will be appreciated by those skilled in the art that the following examples are illustrative of the invention only and should not be taken as limiting the scope of the invention. The examples do not specify particular techniques or conditions, and are performed according to the techniques or conditions described in the literature in the art or according to the product specifications. The materials or equipment used are not indicated by manufacturers, and all are conventional products available by purchase.
Example 1
Analysis of standard chromatographic peak purity
The analysis method comprises the following steps: gas chromatography-mass spectrometer (GC/MS)
Sample inlet temperature: split-flow injection at 250 ℃, carrier gas: helium (99.99%), constant flow rate 1.0 mL/min, column: HP-5MS (30 m.times.0.25 mm id.times.0.25 μm df, Agilent Inc., USA), without splitting, temperature program: maintaining the initial temperature at 50 deg.C for 2 min; heating at a rate of 5 deg.C/min to 220 deg.C for 1 min; the heating rate is 8 ℃/min to 250 ℃, and the temperature is kept for 1 min. An ionization mode: EI +, ion source temperature: 230 ℃, transmission line temperature: 250 ℃, scanning range: 40amu to 500 amu, solvent retardation: 3.5 min.
Selecting a point with the maximum intensity on the chromatographic peak as a reference, symmetrically taking points on the chromatogram according to retention time, wherein the left side and the right side respectively take four points, and the retention time is as follows: 35.906 min, 35.917 min, 35.928 min, 35.936 min, 35.954 min (reference point), 35.961 min, 35.972 min, 35.980 min, 35.991 min, see FIG. 1. Extracting 162 ion fragments of all mass spectra corresponding to each time point, selecting 30 main ion fragments (157, 115, 203, 43, 111, 158, 129, 87, 42, 69, 139, 88, 130, 84, 60, 56, 45, 116, 204, 213, 185, 61, 159, 44, 85, 167, 143, 112, 57 and 102) with the largest abundance as calculation data, and normalizing the peak areas of all main ion fragments to the heights of the chromatographic peaks of the corresponding time points, namely normalizing the peak areas of all the data to the heights of the chromatographic peaks of the corresponding time points, wherein the obtained normalized ion fragment abundances are shown in table 1. The detection data are imported into Chemmind Chempattern2017 pro professional version software, a common mode is established by reference points, the data are calculated by the cosine similarity of included angles, the quantitative characterization of the similarity of mass spectrum data characteristics of the same chromatographic peak at different time points can be carried out, and the chromatographic peak purity is tested according to the cosine similarity of included angles (shown in figure 2). Through calculation, the cosine similarity range of the included angles of 9 time points is 99.8% -100%, the peak is a pure chromatographic peak, and the method further verifies the peak purity.
TABLE 1 normalized abundance values for different ion fragments at different retention times
Example 2
Fractional sample chromatographic peak purity analysis
The analytical method was the same as in example 1.
Selecting a point with the maximum intensity on the chromatographic peak as a reference, symmetrically taking points on the chromatogram according to retention time, and respectively taking 8 points and 7 points on the left side and the right side, wherein the retention time is as follows: 15.072 min, 15.083 min, 15.090 min, 15.101 min, 15.112 min, 15.124 min, 15.142 min, 15.160 min, 15.183 min (reference point), 15.205 min, 15.223 min, 15.238 min, 15.257 min, 15.275 min, 15.294 min, 15.312 min, see fig. 3. And extracting 94 ion fragments of each time point corresponding mass spectrum, selecting 24 main ion fragments (43, 45, 60, 42, 44, 41, 61, 96, 95, 46, 40, 47, 62, 67, 97, 56, 50, 159, 55, 174, 57, 69, 51 and 53) with the largest abundance as calculation data for eliminating matrix interference, and normalizing the calculation data, namely comparing all the data with the chromatographic peak heights of the corresponding time points. And (3) importing the detection data into Chemmind Chempattern2017 pro professional software to establish a fingerprint of the sample. A common mode is established by using a reference point, the data is calculated by using the cosine similarity of an included angle, the quantitative characterization of the similarity of mass spectrum data characteristics of the same chromatographic peak at different time points can be carried out, and meanwhile, the purity of the chromatographic peak is tested according to the cosine similarity of the included angle (see figure 4). The cosine similarity range of the included angles of 16 time points is 60.0% -100% through calculation, the peak is a co-current chromatographic peak, and the method further verifies the peak purity.
Example 3
Fractional sample chromatographic peak purity analysis
The analytical method was the same as in example 1.
Selecting a point with the maximum intensity on the chromatographic peak as a reference, taking points on the chromatogram according to retention time, and respectively taking 9 points and 6 points on the left side and the right side, wherein the retention time is as follows: 30.673 min, 30.681 min, 30.688 min, 30.696min, 30.707 min, 30.718 min, 30.725 min, 30.736 min, 30.744 min, 30.751 min (reference point), 30.762 min, 30.769 min, 30.777 min, 30.784 min, 30.788 min, 30.795 min, see FIG. 5. Extracting 151 ion fragments of all the mass spectrograms corresponding to each time point, selecting 19 main ion fragments (60, 73, 57, 41, 55, 43, 164, 115, 129, 69, 45, 119, 77, 118, 91, 149, 103, 131 and 133) with the largest abundance as calculation data for eliminating matrix interference, and normalizing the calculation data, namely comparing all the data with the chromatographic peak heights of the corresponding time points. The detection data are imported into Chemmind Chempattern2017 pro professional software, a fingerprint of a sample is established, a common mode is established by reference points, the data are calculated by the cosine similarity of included angles, the quantitative characterization of the similarity of mass spectrum data characteristics of the same chromatographic peak at different time points can be carried out, and meanwhile, the purity of a numerical chromatographic peak is tested according to the cosine similarity of the included angles (see figure 6). The cosine similarity range of the included angle of 16 time points is 46.0% -100% through calculation, the peak is a co-current chromatographic peak, and the method further verifies the peak purity.
The invention simultaneously adopts the existing pure solvent and mixed solvent to verify the feasibility of the method, and the result is consistent with the result of the invention, thereby further verifying the feasibility of the invention.
The foregoing shows and describes the general principles, essential features, and advantages of the invention. It will be understood by those skilled in the art that the present invention is not limited to the embodiments described above, which are described in the specification and illustrated only to illustrate the principle of the present invention, but that various changes and modifications may be made therein without departing from the spirit and scope of the present invention, which fall within the scope of the invention as claimed. The scope of the invention is defined by the appended claims and equivalents thereof.
Claims (5)
1. A method for judging chromatographic peak purity based on mass spectrum similarity is characterized by comprising the following steps:
step (1), carrying out chromatographic/mass spectrometric analysis on a sample;
selecting chromatographic peaks with purity to be analyzed, uniformly selecting points with different retention times at the front edge, the peak top and the peak tail of the chromatographic peaks respectively, and extracting corresponding mass spectrum ion fragment information;
step (3), selecting ion fragments with abundance of more than 1% as main ion fragments, and comparing peak areas of all the main ion fragments with the heights of chromatographic peaks of corresponding time points for normalization treatment;
and (4) establishing a common mode by using the data of the detected main ion fragments and taking a point with the maximum intensity on the chromatographic peak, namely the peak top point, as a reference, calculating the cosine similarity of the included angle, judging the purity of the chromatographic peak according to the cosine similarity of the included angle, and when the cosine similarity of the included angle of the retention time point of the chromatographic peak selected in the step (2) is more than or equal to 90%, indicating that the chromatographic peak is a pure chromatographic peak.
2. The method for determining the purity of a chromatographic peak based on the similarity of mass spectra of claim 1, wherein in the step (2), when points with different retention times are selected on the chromatographic peak of the purity to be analyzed, the points with the maximum intensity on the chromatographic peak, namely peak vertices, are uniformly selected before and after symmetry.
3. The method for determining the purity of a chromatographic peak based on the similarity of mass spectra of claim 2, characterized in that the total number of points of the retention time is selected to be not less than 5.
4. The method for determining purity of a chromatographic peak based on similarity of mass spectra according to claim 1, characterized in that in step (3), the abundances are arranged from large to small, and not less than 10 ion fragments before are selected as main ion fragments.
5. The method for determining the purity of a chromatographic peak based on the similarity of mass spectra according to claim 1, wherein in the step (4), the data of the main ion fragments obtained by detection are introduced into Chemmind Chempattern2017 pro professional mathematical software to establish a common mode.
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| CN113758989A (en) * | 2021-08-26 | 2021-12-07 | 清华大学深圳国际研究生院 | Fragment tree-based on-site mass spectrum target identification and derivative prediction method |
| CN115531921A (en) * | 2022-08-26 | 2022-12-30 | 大连依利特分析仪器有限公司 | Preparative liquid chromatography fraction collecting device and method |
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