New pollutant non-targeting rapid screening algorithm based on high-resolution mass spectrum

Abstract

The invention provides a new pollutant non-targeting rapid screening algorithm based on a high-resolution mass spectrum, which comprises the following steps: acquiring mass spectrum data of a pollutant sample, and extracting new pollutant information from the mass spectrum data; the mass-to-charge ratio of the primary parent of the new pollutant is compared with the theoretical mass-to-charge ratio of the primary channel of all compounds in the database, and the compounds with the primary mass precision smaller than a preset primary precision threshold value are screened out to form a primary screening group; screening compounds of which the isotope mass precision is smaller than a preset isotope precision threshold value and the abundance deviation is smaller than a preset abundance deviation threshold value from the primary screening group to form a secondary screening group; and comparing the secondary fragment mass-to-charge ratio of the new pollutants with the theoretical secondary channel mass-to-charge ratios of all compounds in the secondary screening group, and screening out the compounds with the secondary mass precision smaller than a preset secondary precision threshold value. According to the new pollutant non-targeting rapid screening algorithm based on the high-resolution mass spectrum provided by the invention, the matching reliability is improved, and the detection matching capability of new pollutants is improved.

Description

Technical Field

[0001] The present invention belongs to the technical field of chemical analysis, and in particular, relates to a non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry. Background Art

[0002] High-resolution mass spectrometry (HRMS) technology is widely used in environmental pollutant analysis, especially the detection and identification of new pollutants (such as persistent organic pollutants, endocrine disruptors, drugs and personal care products) due to its high sensitivity, high resolution and accurate mass measurement capabilities. The current methods for detecting and identifying new pollutants mainly include standard material matching method, non-targeted screening method, targeted analysis method and database matching method. Among them, the standard material matching method is to obtain the mass spectrometry data of known standard materials through experiments for matching. However, it is highly dependent on known standard materials. There are many types of new pollutants and they are constantly updated. The cost of obtaining standard materials is high and it is difficult to preserve them. The non-targeted screening method uses HRMS to perform comprehensive chemical composition analysis and match it with the database of known new pollutants. However, the data processing is complex, prone to false positive results, and has a strong dependence on the database and slow updates, which affects the accuracy of the matching results. The targeted analysis method can only detect known specific pollutants and cannot identify unknown pollutants in the sample, which limits its scope of application and detection capabilities. The database matching method relies on the similarity matching of mass spectra, but the sample matrix effect and environmental interference may cause mass spectra to shift and change. In addition, there may be errors in the database mass spectrometry data, which affects the accuracy and reliability of the match. Summary of the invention

[0003] The technical problem to be solved by the present invention is to provide a non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry, improve the reliability of matching, and enhance the detection and matching capabilities of new pollutants.

[0004] In order to solve the above technical problems, the present invention adopts the following technical solutions: The present invention provides a new non-targeted rapid screening algorithm for pollutants based on high-resolution mass spectrometry, comprising the following steps: Step 10, obtaining mass spectrum data of the pollutant sample, and extracting new pollutant information from the mass spectrum data; the new pollutant information includes the primary parent mass-to-charge ratio, secondary fragment mass-to-charge ratio, retention time, isotope mass and abundance of the new pollutant; Step 20, comparing the primary parent mass-to-charge ratio of the new pollutant with the theoretical primary channel mass-to-charge ratio of all compounds in the database, screening out compounds with a primary mass accuracy less than a preset primary accuracy threshold to form a primary screening group; Step 30, obtaining the theoretical isotopic mass and abundance of all compounds in the primary screening group from the database, comparing them with the isotopic mass and abundance of the new pollutant, screening out compounds with isotopic mass accuracy less than a preset isotopic accuracy threshold and abundance deviation less than a preset abundance deviation threshold, and forming a secondary screening group; Step 40, comparing the secondary fragment mass-to-charge ratio of the new pollutant with the theoretical secondary channel mass-to-charge ratio of all compounds in the secondary screening group, screening out compounds with a secondary mass accuracy less than a preset secondary accuracy threshold, and obtaining compounds matching the new pollutant.

[0005] As a further improvement of the present invention, the step 20 further includes: The retention time of the new contaminant is compared with the retention time of all compounds in the primary screening group, and the compounds in the primary screening group with a time difference value less than a preset retention time difference threshold are removed.

[0006] As a further improvement of the present invention, the preset retention time difference threshold is 0.07 min.

[0007] As a further improvement of the present invention, in step 20, the primary mass accuracy of the primary parent mass-to-charge ratio of the new pollutant and the theoretical primary channel mass-to-charge ratio of the compound is calculated using formula (1): MP1= (|M1-MO1|÷m)×10 6 Formula (1) In the formula, MP1 represents the primary mass accuracy of the primary parent mass-to-charge ratio of the new pollutant and the theoretical primary channel mass-to-charge ratio of the compound, in ppm; M1 represents the primary parent mass-to-charge ratio of the new pollutant; MO1 represents the theoretical primary channel mass-to-charge ratio of the compound; and m represents the mass number of the compound.

[0008] As a further improvement of the present invention, in step 30, the theoretical isotopic mass and abundance of a single compound in the database are obtained by the following steps: Step 310, extracting the elements and their numbers to be tested according to the chemical formula of the compound; Step 320, based on the element database, according to the element and the number, respectively obtain the mass and abundance of the atomic group of each element; the element database includes the mass and abundance of the isotopes of all elements in the periodic table; Step 330 , combining the masses and abundances of the atomic groups of all elements to obtain the masses and abundances of the molecular isotopes of the compound.

[0009] As a further improvement of the present invention, in step 320, obtaining the mass and abundance of the atomic group of element α specifically includes: Searching the element database, we find that element α has n isotopes, namely α 1 , α2 , …, α n , the corresponding masses are Iso 1 , Iso 2 、…、Iso n , the abundances are x1, x2, …, x n ; n represents an integer greater than or equal to 1; Use formula (2) to calculate the mass of each atomic group of the element α to be measured: Formula (2) In the formula, represents the mass of the ith atomic group of element α, represents the isotope α in the i-th atomic group of element α 1 The number of represents the isotope α in the ith atomic group of element α 2 The number of represents the isotope α in the i-th atomic group of element α n The number of ; m represents the number of elements α; The abundance of each atomic group of element α is calculated using formula (3): Formula (3) In the formula, represents the abundance of the ith atomic group of element α, Represents polynomial coefficients.

[0010] As a further improvement of the present invention, step 330 specifically includes: Combine the atomic groups of all elements to obtain molecular isotopes; add the mass numbers of all atomic groups in each molecular isotope to obtain the mass of each molecular isotope; multiply the abundances of all atomic groups in each molecular isotope to obtain the abundance of each molecular isotope.

[0011] As a further improvement of the present invention, in step 320, after obtaining the masses and abundances of all atomic groups of the element, atomic groups with an abundance lower than 0.05% are removed; in step 330, after obtaining the masses and abundances of all molecular isotopes of the compound to be tested, molecular isotopes with an abundance lower than 0.01% are removed.

[0012] As a further improvement of the present invention, in step 40, the secondary mass accuracy of the secondary fragment mass-to-charge ratio of the new pollutant and the theoretical secondary channel mass-to-charge ratio of the compound is calculated using formula (4): MP2= (|M2-MO2|÷m)×10 6 Formula (4) Wherein, MP2 represents the secondary mass accuracy of the secondary fragment mass-to-charge ratio of the new pollutant and the theoretical secondary channel mass-to-charge ratio of the compound, in ppm; M2 represents the secondary fragment mass-to-charge ratio of the new pollutant; MO2 represents the theoretical secondary channel mass-to-charge ratio of the compound.

[0013] As a further improvement of the present invention, the preset first-level accuracy threshold and the preset second-level accuracy threshold are both 10 ppm.

[0014] Compared with the prior art, the technical solution of the present invention has the following beneficial effects: (1) The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry provided by the present invention first obtains the mass spectrometry data of the pollutant sample, then analyzes the mass spectrometry data to obtain new pollutant information such as the primary parent mass-to-charge ratio, isotope distribution, and secondary fragment mass-to-charge ratio, and then performs multi-dimensional matching screening with the compounds in the database in turn to obtain matching compounds, effectively reducing false positive and false negative results, and improving the matching accuracy by about 20%, ensuring the reliability of the matching results. After obtaining the mass spectrometry data, the method of the present invention automates the data import, analysis, and sorting processes, can efficiently process the mass spectrometry data, reduce manual intervention and operational complexity, and by parsing the chromatographic file and reorganizing each chromatographic peak, the data processing process is made more efficient and accurate, and the matching speed and accuracy are improved. The method of the present invention significantly improves the breadth of new pollutant identification by constructing and continuously updating a database containing a wide range of new pollutant information.

[0015] (2) When the method of the present invention constructs a database to obtain the theoretical isotopic mass and abundance of each compound, the different isotopes of the same element in the compound are combined according to the number of elements to obtain the atomic groups of the element, and then the mass and abundance of each atomic group of the element are calculated, thereby obtaining the mass and abundance of all atomic groups of all elements in the compound, and finally combining different atomic groups of different elements to obtain the mass and abundance of the molecular isotopes of the compound. It is suitable for accurately obtaining the isotopic distribution of different types of compounds, small molecules, macromolecules and complex compounds, thereby improving the richness and accuracy of the database relied on for matching. The element database constructed therein includes the mass and abundance of isotopes of all elements in the periodic table, which serves as a reliable basis for isotopic distribution detection and further improves the accuracy of detection. At the same time, the element database can be expanded according to the results of new element discovery research, so that it can be used to obtain the isotopic distribution of new compounds, transcending inherent limitations, further updating the database, and improving the detection and matching capabilities of new pollutants. BRIEF DESCRIPTION OF THE DRAWINGS

[0016] Figure 1 It is a flow chart of the non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry of the present invention. DETAILED DESCRIPTION

[0017] The technical solution of the present invention is described in detail below.

[0018] The present invention provides a novel non-targeted rapid screening algorithm for pollutants based on high-resolution mass spectrometry. Figure 1 As shown, the following steps are included: Step 10, obtaining mass spectrum data of the pollutant sample, and extracting new pollutant information from the mass spectrum data. The new pollutant information includes the primary parent mass-to-charge ratio, secondary fragment mass-to-charge ratio, retention time, isotope mass and abundance of the new pollutant.

[0019] Specifically, the pollutant sample after pretreatment is injected into a high-resolution mass spectrometer to obtain a high-resolution mass spectrometry data file, and the high-resolution mass spectrometry data file is analyzed to extract new pollutant information.

[0020] Step 20, comparing the primary parent mass-to-charge ratio of the new pollutant with the theoretical primary channel mass-to-charge ratio of all compounds in the database, screening out compounds with a primary mass accuracy less than a preset primary accuracy threshold to form a primary screening group.

[0021] The database includes all existing compounds and the theoretical primary channel mass-to-charge ratio, theoretical secondary channel mass-to-charge ratio, theoretical isotope mass and abundance, theoretical retention time, etc. of each compound.

[0022] Step 30, obtaining the theoretical isotopic mass and abundance of all compounds in the primary screening group from the database, comparing them with the isotopic mass and abundance of the new pollutant, and screening out compounds with isotopic mass accuracy less than a preset isotopic mass accuracy threshold and abundance deviation less than an abundance deviation threshold to form a secondary screening group.

[0023] Step 40, comparing the secondary fragment mass-to-charge ratio of the new pollutant with the theoretical secondary channel mass-to-charge ratio of all compounds in the secondary screening group, screening out compounds with secondary mass accuracy less than a preset secondary accuracy threshold, and obtaining compounds matching the new pollutant.

[0024] As a preferred example, step 20 also includes: The retention time of the new contaminant is compared with the theoretical retention time of all compounds in the primary screening group, and the compounds in the primary screening group whose time difference is less than a preset retention time difference threshold are removed. Preferably, the preset retention time difference threshold is 0.07 min.

[0025] As a preferred example, in step 20, the primary mass accuracy of the primary parent mass-to-charge ratio of the new pollutant and the theoretical primary channel mass-to-charge ratio of the compound is calculated using formula (1): MP1= (|M1-MO1|÷m)×10 6 Formula (1) In the formula, MP1 represents the primary mass accuracy of the primary parent mass-to-charge ratio of the new pollutant and the theoretical primary channel mass-to-charge ratio of the compound, in ppm; M1 represents the primary parent mass-to-charge ratio of the new pollutant; MO1 represents the theoretical primary channel mass-to-charge ratio of the compound; and m represents the mass number of the compound.

[0026] Preferably, the preset primary precision threshold is 10 ppm. The primary mass precision of the screened compounds and new pollutants is controlled within 10 ppm, ensuring the reliability of the matching results.

[0027] As a preferred example, in step 30, the theoretical isotopic mass and abundance of a single compound in the database are obtained by the following steps: Step 310, extract the elements to be tested and their numbers according to the chemical formula of the compound. For example, the chemical formula of the compound 4,5-dibromo-1,2-dimethoxybenzene is C8H8Br2O2, and the elements to be tested are C, H, Br and O, and the numbers are 8, 8, 2 and 2 respectively.

[0028] Step 320, based on the element database, according to the element and the number, respectively obtain the mass and abundance of the atomic group of each element.

[0029] The element database includes the mass and abundance of the isotopes of all elements in the periodic table. Specifically, the mass and abundance of the isotopes of all elements in the periodic table are obtained from the PubChem database to construct the element database. For example, hydrogen has two isotopes. 1 H and 2 H, with masses of 1.007825 amu and 2.014102 amu, and abundances of 0.999885 and 0.000115, respectively.

[0030] Preferably, obtaining the mass and abundance of an atomic group of one element α specifically includes: Searching the element database, we find that element α has n isotopes, namely α 1 , α 2 , …, α n , the corresponding masses are Iso 1 , Iso 2 、…、Iso n , the abundances are x1, x2, …, x n ; n represents an integer greater than or equal to 1.

[0031] Taking C8H8Br2O2 as an example, the masses and abundances of the isotopes of the four elements to be measured, C, H, Br and O, are obtained by searching in the element database, as shown in Table 1.

[0032] Table 1 Mass and abundance of isotopes of four elements: C, H, Br and O

[0033] If there are m elements α in a compound and n isotopes are combined, multiple different atomic groups will be obtained, each of which is composed of m elements. For example, the i-th atomic group of element α In α 1 , α 2 , …, α n , , is an integer greater than or equal to 0 and less than or equal to m.

[0034] Use formula (2) to calculate the mass of each atomic group of the element α to be measured: Formula (2) In the formula, represents the mass of the ith atomic group of element α, represents the isotope α in the i-th atomic group of element α 1 The number of represents the isotope α in the i-th atomic group of element α 2 The number of represents the isotope α in the i-th atomic group of element α n The number of ; m represents the number of elements α.

[0035] The abundance of each atomic group of element α is calculated using formula (3): Formula (3) In the formula, represents the abundance of the ith atomic group of element α, represents the polynomial coefficients. Among them, Indicates m takes The number of combinations of express Pick The number of combinations of , …, express Pick The number of combinations.

[0036] Preferably, in step 30, the masses and abundances of all atomic groups of the element to be measured are obtained. Considering that atomic groups with abundances lower than 0.05% have no statistical significance, atomic groups with abundances lower than 0.05% are removed.

[0037] Taking C8H8Br2O2 as an example, the abundance of each atomic group of the four elements is obtained as shown in Table 2.

[0038] Table 2 Abundance of each atomic group of four elements

[0039] Step 330 , combining the masses and abundances of the atomic groups of all elements to obtain the masses and abundances of the molecular isotopes of the compound.

[0040] Specifically include: Combine the atomic groups of all elements to obtain molecular isotopes. For example, there are four elements to be tested in C8H8Br2O2: C, H, Br and O. Combine the atomic groups of the four elements to be tested respectively.

[0041] Add the mass numbers of all the atomic groups in each molecular isotope to obtain the mass of each molecular isotope.

[0042] Multiply the abundances of all atomic groups in each molecular isotope to obtain the abundance of each molecular isotope.

[0043] In step 330, after obtaining the masses and abundances of all molecular isotopes of the test compound, molecular isotopes with abundances less than 0.01% are removed, considering that molecular isotopes with abundances less than 0.01% have almost no effect in practice.

[0044] Taking C8H8Br2O2 as an example, the mass and abundance of the molecular isotopes of C8H8Br2O2 are obtained, and the results are shown in Table 3.

[0045] Table 3 Mass and abundance of molecular isotopes of C8H8Br2O2

[0046] Preferably, in step 30, the mass accuracy of the isotopic mass of the new pollutant and the theoretical isotopic mass of the compound is calculated using formula (5): MT = (|MT1-MT2|÷MT2)×10 6 Formula (5) Wherein, MT represents the isotopic mass accuracy of the isotopic mass of the new pollutant and the theoretical isotopic mass of the compound, in ppm; MT1 represents the isotopic mass of the new pollutant; MT2 represents the theoretical isotopic mass of the compound.

[0047] Preferably, in step 30, the preset isotope accuracy threshold is 5 ppm, and the preset abundance deviation threshold is 20%.

[0048] As a preferred example, in step 40, the secondary mass accuracy of the secondary fragment mass-to-charge ratio of the new pollutant and the theoretical secondary channel mass-to-charge ratio of the compound is calculated using formula (4): MP2= (|M2-MO2|÷m)×106 Formula (4) Wherein, MP2 represents the secondary mass accuracy of the secondary fragment mass-to-charge ratio of the new pollutant and the theoretical secondary channel mass-to-charge ratio of the compound, in ppm; M2 represents the secondary fragment mass-to-charge ratio of the new pollutant; MO2 represents the theoretical secondary channel mass-to-charge ratio of the compound.

[0049] Preferably, the preset secondary precision threshold is 10 ppm. The secondary mass precision of the screened compounds and new pollutants is controlled within 10 ppm, ensuring the reliability of the matching results.

[0050] A specific example is provided below.

[0051] Example 1 Step 1: Extract pollutant samples from water samples, perform non-targeted scanning using a high-resolution mass spectrometer, and record the mass spectral data of potential pollutants, including mass-to-charge ratio and retention time.

[0052] Step 2: Based on the preliminary manual judgment, the potential pollutants are perfluorinated compounds, so all possible perfluorinated compounds are extracted from the database to form a pre-screening group.

[0053] Step 3: Compare the primary parent mass-to-charge ratio of the potential contaminant with the theoretical primary channel mass-to-charge ratio of all compounds in the pre-screening group, screen out compounds with a primary mass accuracy of less than 5ppm, and form a primary screening group. Then compare the retention time of the potential contaminant with the theoretical retention time of all compounds in the primary screening group, remove the compounds in the primary screening group with a time difference greater than 0.07min, and obtain an updated primary screening group.

[0054] Step 4: Obtain the theoretical isotopic mass and abundance of all compounds in the primary screening group, compare them with the isotopic mass and abundance of potential pollutants, and screen out compounds with isotopic mass accuracy less than 5 ppm and abundance deviation less than 20% to form the secondary screening group.

[0055] Step 5: Compare the secondary fragment mass-to-charge ratio of the potential pollutant with the theoretical secondary channel mass-to-charge ratio of all compounds in the secondary screening group, and screen out compounds with a secondary mass accuracy of less than 5 ppm, which is perfluorooctanoic acid (PFOA). The compound that matches the potential pollutant is thus perfluorooctanoic acid.

[0056] The basic principles, main features and advantages of the present invention are shown and described above. Those skilled in the art should understand that the present invention is not limited to the above specific embodiments, and the descriptions in the above specific embodiments and the specification are only for further illustrating the principles of the present invention. Without departing from the spirit and scope of the present invention, the present invention may have various changes and improvements, and these changes and improvements all fall within the scope of the present invention claimed for protection.

Claims

1. A non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry, characterized in that: The following steps are involved: Step 10, obtaining mass spectrum data of the pollutant sample, and extracting new pollutant information from the mass spectrum data; The new pollutant information includes the primary parent mass-to-charge ratio, secondary fragment mass-to-charge ratio, retention time, isotope mass and abundance of the new pollutant; Step 20, comparing the primary parent mass-to-charge ratio of the new pollutant with the theoretical primary channel mass-to-charge ratio of all compounds in the database, screening out compounds with a primary mass accuracy less than a preset primary accuracy threshold to form a primary screening group; Step 30, obtaining the theoretical isotopic mass and abundance of all compounds in the primary screening group from the database, comparing them with the isotopic mass and abundance of the new pollutant, screening out compounds with isotopic mass accuracy less than a preset isotopic accuracy threshold and abundance deviation less than a preset abundance deviation threshold, and forming a secondary screening group; Step 40, comparing the secondary fragment mass-to-charge ratio of the new pollutant with the theoretical secondary channel mass-to-charge ratio of all compounds in the secondary screening group, screening out compounds with a secondary mass accuracy less than a preset secondary accuracy threshold, and obtaining compounds matching the new pollutant.

2. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 1, characterized in that: The step 20 further comprises: The retention time of the new contaminant is compared with the retention time of all compounds in the primary screening group, and the compounds in the primary screening group with a time difference value less than a preset retention time difference threshold are removed.

3. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 2 is characterized in that: The preset retention time difference threshold is 0.07 min.

4. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 1, characterized in that: In step 20, the primary mass accuracy of the primary parent mass-to-charge ratio of the new pollutant and the theoretical primary channel mass-to-charge ratio of the compound is calculated using formula (1): MP1= (|M1-MO1|÷m)×10 6 Formula (1) In the formula, MP1 represents the primary mass accuracy of the primary parent mass-to-charge ratio of the new pollutant and the theoretical primary channel mass-to-charge ratio of the compound, in ppm; M1 represents the primary parent mass-to-charge ratio of the new pollutant; MO1 represents the theoretical primary channel mass-to-charge ratio of the compound; and m represents the mass number of the compound.

5. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 1, characterized in that: In step 30, the theoretical isotopic mass and abundance of a single compound in the database are obtained by the following steps: Step 310, extracting the elements and their numbers to be tested according to the chemical formula of the compound; Step 320, based on the element database, according to the element and the number, respectively obtain the mass and abundance of the atomic group of each element; the element database includes the mass and abundance of the isotopes of all elements in the periodic table; Step 330 , combining the masses and abundances of the atomic groups of all elements to obtain the masses and abundances of the molecular isotopes of the compound.

6. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 5, characterized in that: In step 320, the mass and abundance of the atomic group of element α are obtained, which specifically includes: Searching the element database, we find that element α has n isotopes, namely α 1 , α 2 , …, α n , the corresponding masses are Iso 1 , Iso 2 、…、Iso n , the abundances are x1, x2, …, x n ; n represents an integer greater than or equal to 1; Use formula (2) to calculate the mass of each atomic group of the element α to be measured: Formula (2) In the formula, represents the mass of the ith atomic group of element α, represents the isotope α in the i-th atomic group of element α 1 The number of represents the isotope α in the i-th atomic group of element α 2 The number of represents the isotope α in the i-th atomic group of element α n The number of ; m represents the number of elements α; The abundance of each atomic group of element α is calculated using formula (3): Formula (3) In the formula, represents the abundance of the ith atomic group of element α, Represents polynomial coefficients.

7. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 5, characterized in that: The step 330 specifically includes: Combine the atomic groups of all elements to obtain molecular isotopes; add the mass numbers of all atomic groups in each molecular isotope to obtain the mass of each molecular isotope; multiply the abundances of all atomic groups in each molecular isotope to obtain the abundance of each molecular isotope.

8. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 5, characterized in that: In step 320, after obtaining the masses and abundances of all atomic groups of the element, atomic groups with abundances lower than 0.05% are removed; in step 330, after obtaining the masses and abundances of all molecular isotopes of the compound to be tested, molecular isotopes with abundances lower than 0.01% are removed.

9. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 1, characterized in that: In step 40, the secondary mass accuracy of the secondary fragment mass-to-charge ratio of the new pollutant and the theoretical secondary channel mass-to-charge ratio of the compound is calculated using formula (4): MP2 = (|M2 - MO2| ÷ m) × 10 6 Equation (4) Wherein, MP2 represents the secondary mass accuracy of the secondary fragment mass-to-charge ratio of the new pollutant and the theoretical secondary channel mass-to-charge ratio of the compound, in ppm; M2 represents the secondary fragment mass-to-charge ratio of the new pollutant; MO2 represents the theoretical secondary channel mass-to-charge ratio of the compound.

10. The non-targeted rapid screening algorithm for new pollutants based on high-resolution mass spectrometry according to claim 1, characterized in that: The preset first-level accuracy threshold and the preset second-level accuracy threshold are both 10 ppm.

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