CN111551646B - Chromatographic peak purity judging method based on mass spectrum similarity - Google Patents
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- G01N30/02—Column chromatography
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- G01N30/02—Column chromatography
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- G01N30/8675—Evaluation, i.e. decoding of the signal into analytical information
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- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
- G01N30/02—Column chromatography
- G01N30/26—Conditioning of the fluid carrier; Flow patterns
- G01N30/28—Control of physical parameters of the fluid carrier
- G01N30/32—Control of physical parameters of the fluid carrier of pressure or speed
- G01N2030/324—Control of physical parameters of the fluid carrier of pressure or speed speed, flow rate
Abstract
The invention relates to a chromatographic peak purity judging method based on mass spectrum similarity, and belongs to the technical field of chromatographic peak purity detection. The method comprises the steps of firstly, carrying out chromatographic/mass spectrometry on a sample, selecting chromatographic peaks with purity to be analyzed, respectively and uniformly selecting points with different retention times at the front edge, peak top and peak tail of the chromatographic peaks, and extracting mass spectrum ion fragment information corresponding to the points; selecting ion fragments with abundance more than 1% as main ion fragments, and normalizing the chromatographic peak heights of corresponding time points on the peak area average ratio of all the main ion fragments; and (3) using the data of the detected main ion fragments, taking the point with the maximum intensity on the chromatographic peak, namely the peak top point, as a reference to establish a common mode, calculating the cosine similarity of the included angle, and then judging the purity of the chromatographic peak. The method combines the peak purity test characteristics of instruments and chemometrics methods, does not need to be internally provided with an expensive peak purity test module, has accurate results, and is simple and practicable.
Description
Technical Field
The invention belongs to the technical field of chromatographic peak purity detection, and particularly relates to a chromatographic peak purity judging method based on mass spectrum similarity.
Background
The purity of peaks, i.e. whether a chromatographic peak consists of one component or contains two or more components, is a first concern when separating and analyzing complex substances (systems). Through statistics, only 20% of the actual chromatograms are pure component peaks, the overlapped peaks occupy the absolute majority, and currently, the identification of chromatographic peak purity has become one of the central problems of chromatographic analysis. With the development of analytical instruments and the development of chemometrics, various methods for discriminating the purity of chromatographic peaks have emerged. Summarizing, 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, which can be used for peak purity checks. Such methods typically rely on instrumentation such as HPLC-DAD, HPLC-MS, multi-wavelength multi-channel simultaneous assays, and the like. Many chromatographic instruments have built-in peak purity inspection modules, which are very convenient to use, and have the disadvantage of requiring expensive instrument support. Chemometric methods such as derivative methods, two-dimensional convolution, principal component analysis, progressive factor analysis, etc., can be partially freed from instrument limitations for peak purity inspection. However, the purity analysis is mainly based on chromatographic peaks, and meanwhile, only pure and impure judgment can be made on the chromatographic peaks, the accuracy of corresponding judgment results cannot be given, and under the condition, erroneous judgment is likely to be made, so that the actual analysis work is greatly influenced. 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 provide a gas chromatography peak purity judging method based on mass spectrum similarity, which combines the peak purity checking characteristics of instruments and chemometrics, has low cost and accurate result, and is easy to popularize and apply.
In order to achieve the above purpose, the technical scheme adopted by the invention is as follows:
a chromatographic peak purity judging method based on mass spectrum similarity comprises the following steps:
step (1), performing chromatographic/mass spectrometry analysis on a sample;
step (2), selecting chromatographic peaks with purity to be analyzed, respectively and uniformly selecting points with different retention time at the front edge, peak top and peak tail of the chromatographic peaks, and extracting mass spectrum ion fragment information corresponding to the chromatographic peaks;
step (3), selecting ion fragments with abundance more than 1% as main ion fragments (namely, the ion fragments are the study objects), and carrying out normalization treatment on the chromatographic peak heights of the corresponding time points on the peak area average ratio of all the main ion fragments;
and (4) adopting the data of the detected main ion fragments, taking the point with the maximum intensity on the chromatographic peak, namely the peak top point, as a reference to establish a common mode, calculating the cosine similarity of the included angle, judging the purity of the chromatographic peak through the cosine similarity value of the included angle, and when the cosine similarity of the included angle of the point with the retention time 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, in the step (2), when the points of different retention times are selected on the chromatographic peak of the purity to be analyzed, the points of the maximum intensity on the chromatographic peak, that is, the peak top points are preferably selected uniformly in a symmetrical manner.
Further, it is preferable that the total number of points of the retention time is selected to be not less than 5.
Further, it is preferable that in the step (3), the abundance is arranged from large to small, and not less than 10 ion fragments before selection are selected as the main ion fragments.
Further, it is preferable that in the step (4), data of the detected main ion fragments are imported into Chemmind Chempattern 2017 pro professional mathematical software to establish a common mode.
The invention is based on the concept of mass spectrum similarity analysis, wherein mass spectrum similarity refers to extracting main mass spectrum ion fragments corresponding to different time points on a certain chromatographic peak, comparing mass spectrum (Normalizing and comparing Mass spectrometry from various peak section) by using a normalization method, carrying out similarity analysis on mass spectrum signals, and judging the purity of the chromatographic peak according to the similarity degree of each mass spectrum. The method of the invention mainly determines the purity of the peak by researching the change of the 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 point as the standard. Namely, the peak with small similarity change with the peak top point has high purity; namely, the peak with large similarity change with the peak top point has small purity.
The cosine similarity of the included angle is calculated by adopting the existing method.
Compared with the prior art, the invention has the beneficial effects that:
(1) The method of the invention does not need to be internally provided with an expensive peak purity checking module, and has low cost and simple and easy operation.
(2) The invention combines the peak purity test characteristics of mass spectrograph and chemometric method, and has small error and accurate result.
(3) The purity analysis of the existing detection method is mainly based on chromatographic peaks, meanwhile, only pure judgment and impure judgment can be carried out on the chromatographic peaks, the accuracy of corresponding judgment results cannot be given, and under the condition, error judgment is likely to be carried out, so that the actual analysis work is greatly influenced. According to the invention, through giving the mass spectrum fragment ion similarity, probability possibility is provided for judging the peak purity, misjudgment of the peak purity is reduced to the maximum extent, and the accuracy is improved.
Drawings
FIG. 1 is a chromatogram peak of example 1;
FIG. 2 is a cosine similarity distribution of mass spectrum angles at corresponding points of chromatographic peaks in example 1;
FIG. 3 is the chromatographic peak of example 2;
FIG. 4 is a cosine similarity distribution of mass spectrum angles at corresponding points of chromatographic peaks in example 2;
FIG. 5 is the chromatographic peak of example 3;
FIG. 6 is a cosine similarity distribution of mass spectrum angles at corresponding points of chromatographic peaks 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 present invention and should not be construed as limiting the scope of the invention. The specific techniques or conditions are not identified in the examples and are performed according to techniques or conditions described in the literature in this field or according to the product specifications. The materials or equipment used are conventional products available from commercial sources, not identified to the manufacturer.
Example 1
Standard chromatographic peak purity analysis
The analysis method comprises the following steps: gas chromatograph-mass spectrometer (GC/MS)
Sample inlet temperature: 250. split sample injection, carrier gas: helium (99.99%), constant flow rate 1.0 mL/min, chromatographic column: HP-5MS (30 m ×0.25 mm id×0.25 μm df, agilent Co., U.S.A.), no split, temperature program: the initial temperature is 50 ℃, and the temperature is kept for 2 min; heating rate is 5 ℃/min to 220 ℃ and keeping for 1 min; the temperature is raised at a rate of 8 ℃/min to 250 ℃ and maintained for 1 min. Ionization mode: ei+, ion source temperature: 230. temperature of transmission line: 250. c, scanning range: 40 amu-500 amu, solvent delay: 3.5 And (5) min.
Selecting the point with the maximum intensity on the chromatographic peak as a reference, symmetrically taking the points on the chromatogram according to the retention time, and respectively taking four points on the left side and the right side, wherein 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. For the removal of matrix interference, a total of 162 ion fragments of the mass spectrogram corresponding to each time point were extracted, and 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, 102) with the greatest abundance were selected as calculation data, and the peak areas of all main ion fragments were normalized to the heights of the chromatographic peaks at the corresponding time points, i.e., all data were normalized to the heights of the chromatographic peaks at the corresponding time points, and the resulting normalized ion fragment abundance was shown in table 1. The detection data are imported into Chemmind Chempattern 2017 pro professional software, a common mode is established by a reference point, the data are calculated by using the cosine similarity of the included angle, the mass spectrum data characteristics of the same chromatographic peak at different time points can be quantitatively characterized in similarity, and meanwhile, the purity of the chromatographic peak is checked according to the cosine similarity (see figure 2) of the included angle. The cosine similarity of the included angles at 9 time points is calculated to be in the range of 99.8% -100%, which shows that the peak is a pure color spectrum peak, and the method further verifies the purity of the peak.
TABLE 1 normalized abundance values for different ion fragments at different retention times
Example 2
Analysis of chromatographic peak purity of fractional sample
The analytical method was the same as in example 1.
Selecting the point with the maximum intensity on the chromatographic peak as a reference, symmetrically taking the points on the chromatogram according to the retention time, respectively taking 8 points and 7 points on the left and right sides, 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. A total of 94 ion fragments of the mass spectrum corresponding to each time point were extracted, and for matrix interference removal, the 24 most abundant 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, 53) were selected as calculation data and normalized, i.e., all data were higher than the chromatographic peak heights at the corresponding time points. And importing the detection data into Chemmind Chempattern 2017 pro professional software to establish a fingerprint of the sample. And establishing a common mode by using the reference points, calculating data by using the cosine similarity of the included angles, quantitatively representing the similarity of the mass spectrum data characteristics of the same chromatographic peak at different time points, and simultaneously checking the purity of the chromatographic peak according to the cosine similarity of the included angles (see figure 4). The cosine similarity of the included angles at 16 time points is calculated to be in the range of 60.0% -100%, which shows that the peak is a co-current color spectrum peak, and the method further verifies the peak purity.
Example 3
Analysis of chromatographic peak purity of fractional sample
The analytical method was the same as in example 1.
Selecting the point with the maximum intensity on the chromatographic peak as a reference, taking the point on the chromatogram according to the retention time, respectively taking 9 points and 6 points on the left and right sides, wherein the retention time is as follows: 30.673 min, 30.681 min, 30.688 min, 30.696 min, 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. A total of 151 ion fragments of the mass spectrum corresponding to each time point were extracted, and for the purpose of eliminating the matrix interference, 19 main ion fragments (60, 73, 57, 41, 55, 43, 164, 115, 129, 69, 45, 119, 77, 118, 91, 149, 103, 131, 133) having the greatest abundance were selected as calculation data, and normalized, that is, all the data were compared with the chromatographic peak heights at the corresponding time points. The detection data are imported into Chemmind Chempattern 2017 pro professional software, a fingerprint of a sample is established, a common mode is established by a reference point, the data are calculated by using the cosine similarity of the included angle, the characteristic of mass spectrum data at different time points of the same chromatographic peak can be quantitatively characterized in similarity, and meanwhile, the purity of the chromatographic peak is checked according to the cosine similarity of the included angle (see figure 6) value. The cosine similarity of the included angles at 16 time points is calculated to be in the range of 46.0% -100%, which shows that the peak is a co-current color spectrum peak, and the method further verifies the peak purity.
The invention 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 method, thereby further verifying the feasibility of the method.
The foregoing has shown and described the basic principles, principal 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, and that the above embodiments and descriptions are merely illustrative of the principles of the present invention, and various changes and modifications may be made without departing from the spirit and scope of the invention, which is defined in the appended claims. The scope of the invention is defined by the appended claims and equivalents thereof.
Claims (3)
1. The method for judging the purity of the chromatographic peak based on the mass spectrum similarity is characterized by comprising the following steps of:
step (1), performing chromatographic/mass spectrometry analysis on a sample;
step (2), selecting chromatographic peaks with purity to be analyzed, respectively and uniformly selecting points with different retention time at the front edge, peak top and peak tail of the chromatographic peaks, and extracting mass spectrum ion fragment information corresponding to the chromatographic peaks;
step (3), selecting ion fragments with abundance more than 1% as main ion fragments, and normalizing the chromatographic peak heights of corresponding time points on the peak area average ratio of all the main ion fragments;
step (4), adopting the data of the detected main ion fragments, taking the point with the maximum intensity on the chromatographic peak, namely the peak top point, as a reference to establish a common mode, calculating the cosine similarity of the included angle, then judging the purity of the chromatographic peak through the cosine similarity value of the included angle, and when the cosine similarity of the included angle of the point with the retention time 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;
in the step (2), when points with different retention times are selected on chromatographic peaks with purity to be analyzed, the points with the maximum intensity on the chromatographic peaks, namely the points at the peak tops, are uniformly selected before and after symmetry;
in the step (3), the abundance is arranged from large to small, and not less than 10 ion fragments before selection are used as main ion fragments.
2. The method for determining the purity of a chromatographic peak based on mass spectrum similarity according to claim 1, wherein the total number of points of the selected retention time is not less than 5.
3. The method according to claim 1, wherein in the step (4), data of the detected main ion fragments are imported into Chemmind Chempattern 2017 pro professional mathematical software to establish a common mode.
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