Mass spectrum automatic analysis system for compound and server host thereof

Abstract

To provide a mass spectrum automatic analysis system of a compound.SOLUTION: The system includes a mass spectrometer, a user computer connected to the mass spectrometer, and a server host connected to the user computer. The mass spectrometer is used for testing a to-be-tested solution and generating a mass spectrum file to the user computer accordingly. The user computer is used for transmitting the mass spectrum file to the server host. The server host has a reading program module. The reading program module is used for reading the name of each compound contained in the test solution, a plurality of ion pairs, and all peaks of each ion pair from the mass spectrum file.SELECTED DRAWING: Figure 1

Description

[Technical Field]

[0001] The present invention relates to mass spectrometry technology, and more particularly to an automated mass spectrum analysis system for compounds and its server host. [Background technology]

[0002] Mass spectrometry can be used to determine what compounds are contained in a sample, for example, what pesticide residues are present in a vegetable sample. Common mass spectrometers include liquid chromatography tandem mass spectrometry (LC-MS / MS) and gas chromatography tandem mass spectrometry (GC-MS / MS).

[0003] A bottleneck in conventional compound detection work is that an experienced technician must spend a tremendous amount of time and effort analyzing the mass spectrum file generated by the mass spectrometer in order to obtain characteristic peak data for each compound in the mass spectrum file (e.g., the total area, signal-to-noise ratio, and area ratio of the quantitative / qualitative characteristic peaks of each compound). This not only leads to problems such as inefficiency in the entire compound detection work, but also makes errors due to human error more likely to occur. Furthermore, it takes two to three years for technicians to be trained and able to perform the work independently, resulting in frequent technician shortages. Summary of the Invention [Means for solving the problem]

[0004] The present invention provides a system for automated mass spectral analysis of compounds. The system includes a mass spectrometer, a user computer connected to the mass spectrometer, and a server host connected to the user computer. The mass spectrometer is used to examine a test solution and, in response, generate a mass spectrum file on the user computer. The user computer is used to transmit the mass spectrum file to the server host. The server host has a reading program module. The reading program module is used to read, from the mass spectrum file, multiple ion pairs of each compound contained in the test solution and all peaks of each of the ion pairs.

[0005] In one embodiment, the server host of the present invention further includes a compound list, in which names and ion pairs of a plurality of compounds are recorded, and the reading program module is capable of searching the compound list for the name of each read compound based on the ion pair of each read compound.

[0006] In one embodiment, the server host of the present invention further comprises a conversion program module for performing a file format conversion operation, which includes converting the file format of a mass spectrum file received by the server host into a file format required by the reader program module.

[0007] In one embodiment, the server host of the present invention further comprises a checking program module that checks the format of the names of mass spectrum files received by the server host before the conversion program module converts the file format, and transmits only mass spectrum files whose names match the naming format to the conversion program module.

[0008] In one embodiment, in the automated mass spectrum analysis system for compounds of the present invention, the server host further includes a selection parameter table and a selection program module. The selection parameter table stores selection parameter sets for multiple compounds. The selection program module performs a selection operation for each ion pair and its peak for each compound read by the reading program module based on the selection parameter table. The selection operation includes reading a compound-specific selection parameter set from the selection parameter table based on the compound read by the reading program module, and selecting one of the ion pairs of the compound read by the reading program module as a quantitative ion pair and the other ion pairs as qualitative ion pairs based on the compound-specific selection parameter set. Preferably, the selection operation further includes selecting one or more quantitative characteristic peaks of the quantitative ion pair from all peaks of the quantitative ion pair in the compound based on the compound-specific selection parameter set. More preferably, the selection process further includes finding one or more qualitative characteristic peaks for each qualitative ion pair from all peaks of each qualitative ion pair in the compound based on the positions of the one or more quantitative characteristic peaks found.

[0009] In one embodiment, the user computer of the present invention includes an acquisition program module for transmitting the mass spectrum file. The acquisition program module further transmits ID data representing the user computer when transmitting the mass spectrum file. The selection program module finds the selection parameter table created for each mass spectrometer based on the ID data.

[0010] In one embodiment, the server host of the present invention further includes an S / N ratio calculation program module for performing an S / N ratio calculation operation. The S / N ratio calculation operation includes the steps of: cutting out peaks within a certain time period before or after the position of the quantitative or qualitative characteristic peak of the compound as background noise based on an S / N ratio parameter in the compound selection parameter set, and setting the quantitative or qualitative characteristic peak of the compound as a target signal; and calculating an S / N ratio based on the intensity of the target signal and the intensity of the background noise, and setting the calculated S / N ratio as the S / N ratio of the quantitative or qualitative characteristic peak. Preferably, the S / N ratio calculation operation further includes the step of determining whether to inspect the S / N ratio of the quantitative or qualitative characteristic peak based on an S / N ratio pass / fail judgment parameter in the compound selection parameter set.

[0011] In one embodiment, the server host of the present invention further comprises an area ratio calculation program module for first setting a reference line for any of the quantitative or qualitative characteristic peaks, and then calculating the total area of ​​any of the quantitative or qualitative characteristic peaks, where the reference line is a line connecting the lowest points on both the left and right sides of any of the quantitative or qualitative characteristic peaks.

[0012] In one embodiment, the server host of the present invention further comprises a feature peak extraction program module for executing an extraction operation, which includes the steps of: acquiring all quantitative feature peaks of each compound acquired from the mass spectrum file by the selection program module; acquiring the name of each compound, a plurality of ion pairs, and all peaks of each ion pair read from another mass spectrum file by the reading program module; and, based on the positions of all quantitative feature peaks of each compound acquired from the mass spectrum file, finding peaks having the same or similar positions from all peaks of each ion pair of each compound read from the other mass spectrum file, and setting them as quantitative feature peaks of each compound read from the other mass spectrum file.

[0013] In one embodiment, the server host of the present invention further includes a mass spectrum plotting program module. The mass spectrum plotting program module plots a mass spectrum for each compound based on all the peaks of the quantitative ion pair and all the peaks of one or more of the qualitative ion pairs for each compound selected by the selection program module. Each mass spectrum includes a quantitative ion pair curve and one or more qualitative ion pair curves for each compound. The mass spectrum plotting program module further marks the coordinate points of the quantitative feature peaks and the coordinate points of the qualitative feature peaks for each selected compound in the mass spectrum of each compound based on the heights and positions of the quantitative feature peaks and the heights and positions of the qualitative feature peaks for each compound selected by the selection program module.

[0014] In one embodiment, the server host of the present invention further comprises a mass spectrum comparison program module for comparing quantitative or qualitative characteristic peaks of the same compound from the mass spectrum file and another mass spectrum file to determine whether they are the same or not.

[0015] The present invention further provides a server host, which may be the same as the server host in any of the above systems. [Brief explanation of the drawings]

[0016] [Figure 1] FIG. 1 shows a functional block diagram of the automatic mass spectrometric analysis system for compounds according to the present invention. [Figure 2] FIG. 2 shows a flowchart of the execution of the selection program module in the present invention. [Figure 3] FIG. 3 shows the mass spectrum of one compound plotted by the mass spectrum plot program module of the present invention. [Figure 4] FIG. 4 shows the mass spectrum of another compound plotted by the mass spectrum plot program module of the present invention. [Figure 5] FIG. 5 shows the mass spectrum of another compound plotted by the mass spectrum plot program module of the present invention. [Figure 6] FIG. 6 shows a flowchart of the execution of the SN ratio calculation program module in the present invention. [Figure 7] FIG. 7 shows characteristic peak data of some compounds generated by the server host in the present invention. [Figure 8] FIG. 8 shows a flowchart of the execution of the characteristic peak extraction program module in the present invention. DETAILED DESCRIPTION OF THE INVENTION

[0017] 1 shows one embodiment of a system for automated mass spectral analysis of compounds according to the present invention. The system includes a mass spectrometer 1, a user computer 2 connected to the mass spectrometer 1, and a server host 3 connected to the user computer 2. In another embodiment, the server host 3 is connected to a plurality of user computers 2, and each user computer 2 is connected to a mass spectrometer 1.

[0018] The mass spectrometer 1 is used to examine at least one test solution 4 and accordingly generate at least one mass spectrum file 5, and store the mass spectrum file 5 in a predetermined location on the user computer 2. The user computer 2 is used to transmit the mass spectrum file 5 to the server host 3. The server host 3 is used to analyze the received mass spectrum file 5.

[0019] The mass spectrometer 1 can be a liquid chromatography-tandem mass spectrometer (LC / MS / MS), a gas chromatography-tandem mass spectrometer (GC / MS / MS), or other types of mass spectrometers. The user computer 2 can be a desktop PC, a laptop, a tablet PC, or a smartphone. The user computer 2 can be connected to a server host 3 through an intranet or the Internet. Typically, the server host 3 consists of one or more computer hosts and one or more storage devices at the server level, but is not limited to this.

[0020] The test solution 4 can be, for example, various solutions for different uses as follows:

[0021] A cleaning solution for cleaning the mass spectrometer 1. This contains methanol or a mixed solvent of acetone and n-hexane.

[0022] A substrate solution for testing for the presence or absence of substrate contamination, which contains a substrate, which may be an agricultural product (e.g., a vegetable or fruit) or other food product, but which does not contain any chemical compounds (e.g., pesticides).

[0023] A standard comparison solution contains the substrate and a standard solution having a predetermined concentration (e.g., 50 ppb). The standard solution contains one or more types of compound standards, such as pesticide standard solutions of multiple types of pesticide standards, such as abamectin, acephate, etc.

[0024] A calibration point solution for preparing a calibration curve. The calibration point solution contains the substrate and a predetermined concentration of the standard solution. According to the "Testing Method for Pesticide Residues in Food - Multiresidue Analysis Method (5)" (hereinafter referred to as the "promulgated method") published in 2022 by Taiwan's competent food and drug authority (Food and Drug Administration, Ministry of Health and Welfare), at least five different concentrations of the calibration point solution must be prepared for LC / MS / MS and GC / MS / MS. Furthermore, the concentrations of the standard solutions contained in these five calibration point solutions must be between 2 and 200 ppb.

[0025] A meter control solution for creating a meter control table, which contains the standard solution at a predetermined concentration (for example, 50 ppb).

[0026] A quality control solution for preparing a quality control chart, which contains the substrate and the standard solution at a predetermined concentration (e.g., 10 ppb).

[0027] A repeat analysis solution for repeat analysis work. The components are the same as those of the quality control solution.

[0028] A blank solution for checking whether or not there is contamination in the mass spectrometer 1. This contains pure water, and does not contain the substrate or any other compounds.

[0029] A sample solution containing a test sample, which may be the same as the substrate but may contain one or more compounds to be detected. The test sample may be, for example, but not limited to, collected from vegetables or fruits in a field or at a market.

[0030] The compounds mentioned above can be pesticides, veterinary drugs, or other types of chemicals. If the compounds mentioned above are pesticides, the preparation methods of the above-mentioned various test solutions 4 can be referred to the published methods, and will not be described in detail here.

[0031] However, regardless of which of the above test solutions 4 is used, after the mass spectrometer 1 has completed its testing, the mass spectrometer 1 generates a corresponding mass spectrum file 5 at the predetermined location on the user computer 2. For example, there is a standard mass spectrum file 51 generated by the mass spectrometer 1 testing the standard comparison solution, a sample mass spectrum file 52 generated by the mass spectrometer 1 testing the sample solution, and multiple calibration point mass spectrum files 53 generated by the mass spectrometer 1 testing the calibration point solutions. After these mass spectrum files 5 are generated, they are uploaded from the user computer 2 to the server host 3 and analyzed.

[0032] To detect one or more of the 410 pesticides to which the published method is applicable in the test sample, it is necessary to prepare a plurality of standard comparison solutions and a plurality of sample solutions that can be injected into an LC / MS / MS and a GC / MS / MS for testing, respectively, at least according to the published method. For example, it is necessary to prepare an LC standard comparison solution (containing a plurality of pesticide standards, such as abamectin) and an LC sample solution to be applied to LC / MS / MS, and a GC standard comparison solution (containing a plurality of pesticide standards, such as acetochlor) and a GC sample solution to be applied to GC / MS / MS. After testing the LC standard comparison solution and the LC sample solution, the LC / MS / MS generates an LC standard mass spectrum file and an LC sample mass spectrum file accordingly. After testing the GC standard comparison solution and the GC sample solution, the GC / MS / MS generates a GC standard mass spectrum file and a GC sample mass spectrum file accordingly.

[0033] The user computer 2 has a collection program module 21. The collection program module 21 is used to transmit the mass spectrum files 5 stored in the predetermined location to the server host 3. Preferably, the collection program module 21 searches the predetermined location of the user computer 2 at regular time intervals and transmits mass spectrum files 5 that have not been uploaded to the server host 3. However, the collection program module 21 may be modified to transmit the mass spectrum files 5 to the server host 3 by manually operating the collection program module 21.

[0034] Preferably, when transmitting the mass spectrum file 5, the collection program module 21 of the user computer 2 may also transmit ID identification data (e.g., the IP address of the user computer 2) representing the user computer 2 itself (equivalent to representing the mass spectrometer 1) to the server host 3. In a configuration in which multiple user computers 2 are connected to the server host 3, the collection program module 21 of each user computer 2 transmits its own ID identification data to the server host 3. In this way, the server host 3 determines which user computer 2 or which mass spectrometer 1 the received mass spectrum file 5 is from, based on the received ID identification data.

[0035] The server host 3 has a compound list 31 that records the name and ion pair of each compound to be read from the mass spectrum file 5. For example, when one or more of the 410 pesticides to which the promulgated method is applied are to be read from the mass spectrum file 5, the names and ion pairs of these 410 pesticides must be recorded in the compound list 31. Also, when N types of veterinary drugs are to be read from the mass spectrum file 5, the names and ion pairs of the N types of veterinary drugs must be recorded in the compound list 31.

[0036] The server host 3 further includes a reading program module 32. For any mass spectrum file 5 (e.g., the above-mentioned standard mass spectrum file 51) corresponding to any test solution 4 containing one or more compounds, the reading program module 32 can read mass spectrum data of each compound contained in any test solution 4 from any of the mass spectrum files 5. Each mass spectrum data includes multiple ion pairs in the compound and all peaks of each ion pair. However, if any test solution 4 does not contain any compounds, the reading program module 32 cannot read mass spectrum data of any compound from any of the mass spectrum files 5.

[0037] Typically, each compound in any mass spectrum file 5 has two or more ion pairs. Each ion pair has multiple peaks. Each peak has a height (i.e., signal intensity; see the y-axis in Figure 3) and a position (i.e., retention time; see the x-axis in Figure 3), and these two define the coordinates (x, y) of each peak. Each ion pair consists of the mass-to-charge ratio of a precursor ion and the mass-to-charge ratio of a product ion. For example, one ion pair of iprodione consists of a precursor ion with a mass-to-charge ratio of 314 and a product ion with a mass-to-charge ratio of 56. Therefore, the ion pair of iprodione is represented by 314>56. The other two ion pairs of iprodione are represented by 314>245 and 314>271, respectively.

[0038] The reading program module 32 can search for and determine the name of the read compound from the compound list 31. For example, if it is recorded in the compound list 31 that one ion pair of iprodione is 314>56, the reading program module 32 can determine that the name of any of the compounds is iprodione simply by reading that one ion pair of the compound is 314>56.

[0039] Typically, the compound list 31 is generated by the mass spectrometer 1 together with the mass spectrum file 5 stored in the predetermined location, and is transmitted from the user computer 2 to the server host 3. More specifically, if the compound list 31 is integrated into the mass spectrum file 5, the collection program module 21 of the user computer 2 only needs to transmit the mass spectrum file 5. Alternatively, if the compound list 31 is stored independently in the predetermined location, the collection program module 21 must also transmit the compound list 31 to the server host 3 when transmitting the mass spectrum file 5. Alternatively, if the compound list 31 is stored in a location other than the predetermined location, the compound list 31 must be manually retrieved from the user computer 2 and then stored in the server host 3.

[0040] As is clear from the above description, each mass spectrum file 5 generated by the mass spectrometer 1 can be read by the reading program module 32. Furthermore, except when the test solution 4 does not contain any compounds or when it contains a compound that is not recorded in the compound list 31, as long as the test solution 4 corresponding to the read mass spectrum file 5 contains compounds, regardless of the number of compounds, the peaks of each ion pair in each compound can be read by the reading program module 32. Furthermore, the name of each compound can also be read by the reading program module 32 searching the compound list 31.

[0041] If it is not necessary to know the name of each compound, the reading program module 32 does not need to search the compound list 31, and of course, there is no need to create the compound list 31. However, even in such cases, it is possible to identify the name of each compound using one of the ion pairs of each compound. This is because the mass-to-charge ratio of the ion pair in each compound is unique, and it is possible to identify which compound the ion pair belongs to from the mass-to-charge ratio of an ion pair. For example, if the mass-to-charge ratio of an ion pair is 314>56, it means that it is an ion pair of iprodione.

[0042] Typically, mass spectrum files 5 generated by mass spectrometers 1 from different manufacturers have different file formats. Therefore, the server host 3 further includes a conversion program module 33. The conversion program module 33 first converts the file format of the mass spectrum file 5 received by the server host 3 into the file format required by the reading program module 32. For example, commonly known standard formats for mass spectrum files are mzData, mzXML, or mzML, and preferably, mzML is selected. Regardless of the manufacturer of the mass spectrometer 1, the mass spectrum file 5 generated by the mass spectrometer 1 is converted into the same file format by the conversion program module 33 after being transmitted to the server host 3 by the user computer 2 so that the reading program module 32 can read the mass spectrum files 5 generated by mass spectrometers 1 from different manufacturers. However, if the file format of the mass spectrum file 5 generated by the mass spectrometer 1 is the file format required by the reading program module 32, there is no need to install the conversion program module 32 in the server host 3, and naturally there is no need to perform the file format conversion work described above.

[0043] In addition, the mass spectrometer 1 may simultaneously generate multiple mass spectrum files 5 to be transmitted from the user computer 2 to the server host 3. For example, several mass spectrum files 5 corresponding to the various different test solutions 4 described above may be generated. To enable the reading program module 32 to identify which test solution 4 each of these mass spectrum files 5 originates from, the server host 3 further includes a checking program module 34 for checking whether the names of the mass spectrum files 5 match a naming format. The naming format preferably includes, but is not limited to, a test date code, a test batch code, a test solution type code, a substrate type code, and a concentration code. For example, for a mass spectrum file 5 named "24020801PV_200.lcd," the extension ".lcd" indicates that the manufacturer of the mass spectrometer 1 that generated the file is Shimadzu. Additionally, 24020801 indicates that the file is one of the first batch of mass spectrum files 5 generated by the mass spectrometer 1 when it tested the first batch of test solutions 4 on February 8, 2024. P indicates that the file is the calibration point mass spectrum file 53 corresponding to the calibration point solution. V and 200 indicate that the substrate contained in the calibration point solution is a vegetable, and that the concentration of the standard solution of the compound (pesticide) contained therein is 200 ppb, respectively. Furthermore, for another mass spectrum file 5 named 24020801LV02Z.lcd, for example, L indicates that the file is the standard mass spectrum file 51 corresponding to the standard comparison solution. Z indicates that the file is the last file of the first batch of mass spectrum files 5, and the 02 between V and Z indicates that the standard comparison solution is the second. The other codes are the same as above and will not be described in detail here.

[0044] Before the conversion program module 33 performs the file format conversion operation, the inspection program module 34 performs a format inspection operation on the name of the mass spectrum file 5 received by the server host 3, and transmits only the mass spectrum file 5 whose name matches the naming format to the conversion program module 33. However, the format inspection operation is not essential and may be omitted.

[0045] The server host 3 further includes a selection parameter table 35 and a selection program module 36. The selection parameter table 35 stores selection parameter sets for a plurality of compounds. These compounds may be the same as the compounds in the compound list 31. For example, as described above, if the compound list 31 stores the names and ion pairs of 410 types of compounds (pesticides), the names of these 410 types of compounds (pesticides) and corresponding selection parameter sets must also be created in the selection parameter table 35. In other words, each compound must have a selection parameter set dedicated to that compound as a selection condition so that the selection program module 36 can retrieve it.

[0046] The selection program module 36 performs a selection process on the ion pairs and their peaks of each compound read by the reading program module 32, based on the selection parameter table 35. Referring to Fig. 2, the selection process includes one or more of the following steps.

[0047] a) Based on the compound read by the reading program module 32, a selection parameter set specific to the compound is read from the selection parameter table 35.

[0048] b) Based on the selection parameter set specific to the compound, one of the ion pairs of the compound read by the reading program module is selected as a quantitative ion pair, and the other ion pairs are designated as qualitative ion pairs (Note: Usually, there is only one quantitative ion pair, but the number of qualitative ion pairs is at least one, and usually two or even more).

[0049] c) selecting one or more quantitative characteristic peaks of the quantitative ion pair from all peaks of the quantitative ion pair in the compound based on a set of selection parameters specific to the compound;

[0050] d) Based on the positions of the one or more quantitative characteristic peaks found, one or more qualitative characteristic peaks of each qualitative ion pair are found from all peaks of each qualitative ion pair in the compound.

[0051] As is clear from the above description, the mass spectral data of each compound read by the reading program module 32 can be sorted by the selection program module 36 to obtain the quantitative ion pairs, quantitative characteristic peaks, qualitative ion pairs, and qualitative characteristic peaks of each compound, regardless of which mass spectral file 5 the mass spectral data was read from. For example, if the LC standard comparison solution contains 216 pesticide standards, such as abamectin, the reading program module 32 can be used to read the mass spectral data of these 216 pesticides from the LC standard mass spectral file corresponding to the LC standard comparison solution. Furthermore, the selection program module 36 can be used to select the quantitative ion pairs, quantitative characteristic peaks, qualitative ion pairs, and qualitative characteristic peaks of these 216 pesticides from the mass spectral data of these 216 pesticides.

[0052] The server host 3 further includes a mass spectrum plotting program module 37 for plotting mass spectra. More specifically, the mass spectrum plotting program module 37 is used to plot a quantitative ion pair curve and a qualitative ion pair curve for each compound based on all the peaks of the quantitative ion pairs and all the peaks of the qualitative ion pairs for each compound selected by the selection program module 36. For example, FIG. 3 shows that the mass spectrum of iprodione includes one quantitative ion pair curve 11 and two qualitative ion pair curves 12 and 13. FIG. 4 shows that the mass spectrum of allethrin includes one quantitative ion pair curve 14 and two qualitative ion pair curves 15 and 16. FIG. 5 shows that the mass spectrum of cypermethrin includes one quantitative ion pair curve 18 and one qualitative ion pair curve 19.

[0053] The mass spectrum plot program module 37 can further label the mass spectrum based on the quantitative characteristic peaks and qualitative characteristic peaks selected by the selection program module 36. For example, FIG. 3 shows a quantitative characteristic peak 111 of the quantitative ion pair for iprodione and qualitative characteristic peaks 121 and 131 of each qualitative ion pair. FIG. 4 shows two quantitative characteristic peaks 141 and 142 of the quantitative ion pair for allethrin, two qualitative characteristic peaks 151 and 152 of one qualitative ion pair, and two qualitative characteristic peaks 161 and 162 of another qualitative ion pair. FIG. 5 shows four quantitative characteristic peaks 181-184 of the quantitative ion pair for cypermethrin and four qualitative characteristic peaks 191-194 of the qualitative ion pair.

[0054] In the selection parameter table 35, some compounds have the same selection parameter set, while some compounds have different selection parameter sets. In any case, the selection parameter set for each compound includes one or more parameters from the following: smoothing parameter, quantitative ion pair selection parameter, feature peak number parameter, position parameter, quantitative feature peak modification parameter, deletion parameter, peak ratio parameter, SNR parameter, and SNR pass / fail judgment parameter. Some of these parameters must be used by the selection program module 36 when performing the above-mentioned selection (see steps c and d), and some must be used by other program modules described later.

[0055] Preferably, for each ion pair peak read by the reading program module 32, the selection program module 36 can determine the degree of smoothing to be applied to the coordinate points of each ion pair peak based on the smoothing parameter. The smoothing process removes peaks caused by noise, thereby smoothing the quantitative ion pair curve and the qualitative ion pair curve plotted by the mass spectrum plot program module 37 as much as possible. For example, if the smoothing parameter is null, this means that the selection program module 36 does not need to perform any smoothing process. Furthermore, if the smoothing parameter is a numerical value, a larger numerical value means that the selection program module 36 needs to perform a higher degree of smoothing process, and conversely, a lower degree of smoothing process is required.

[0056] In step b, the selection program module 36 can select the ion pair with the highest peak or the lowest peak as the quantitative ion pair of the compound based on the quantitative ion pair selection parameter. For example, when the value of the quantitative ion pair selection parameter is a first value (e.g., null), the ion pair with the highest peak is selected as the quantitative ion pair of the compound. When the value of the quantitative ion pair selection parameter is a second value (e.g., −1), the ion pair with the lowest peak is selected as the quantitative ion pair of the compound.

[0057] For example, if the sorting program module 36 reads from the sorting parameter table 35 that the value of the quantitative ion pair selection parameter for iprodione is the first value, it determines the first ion pair (314>56) of iprodione as the quantitative ion pair of iprodione. This is because, as shown in FIG. 3 , of these three curves 11 to 13, the one with the highest peak 111 is the first ion pair (314>56). The remaining two ion pairs (314>245 and 314>271) can be determined as two qualitative ion pairs of iprodione. Similarly, as shown in FIG. 4 , the one with the highest peak 141 is the first ion pair (123>81). Therefore, the sorting program module 36 can determine this ion pair (123>81) as the quantitative ion pair of allethrin and the remaining two ion pairs (107>91 and 136>93) as the two qualitative ion pairs of allethrin.

[0058] However, if the sorting program module 36 reads from the sorting parameter table 35 that the value of the quantitative ion pair selection parameter for cypermethrin is the second value, it provisionally selects the third ion pair of cypermethrin (181>152.1) as the quantitative ion pair (tentative) of cypermethrin and the other two ion pairs (163>91 and 163>127) as the two qualitative ion pairs of cypermethrin because, as shown in FIG. 5 , the third ion pair (181>152.1) has the lowest peak 191. Next, the sorting program module 36 follows steps c and d to find quantitative characteristic peaks 191-194 (tentative) and qualitative characteristic peaks 181-184 (tentative) of cypermethrin. The selection program module 36 then performs a swapping operation to swap the quantitative characteristic peaks 191-194 (tentative) and the qualitative characteristic peaks 181-184 (tentative) of the compound (cypermethrin) with each other to obtain the true quantitative characteristic peaks 181-184 and true qualitative characteristic peaks 191-194 of cypermethrin. Accordingly, the above-mentioned tentative quantitative ion pair (181>152.1) is changed to a qualitative ion pair, and the original tentative qualitative ion pair (163>127) is changed to a quantitative ion pair. Therefore, in FIG. 5, 163>127 is the quantitative ion pair of cypermethrin, and 181>152.1 is the qualitative ion pair of cypermethrin. The quantitative ion pair curve and qualitative ion pair curve of cypermethrin are denoted by symbols 18 and 19, respectively. Although signal curve 17 has the highest peak 171, this is merely the signal curve of one ion pair (163>91) in cypermethrin, and is neither a quantitative nor a qualitative ion pair curve.

[0059] In step c, the selection program module 36 can determine the number of quantitative feature peaks of the compound based on the feature peak number parameter. For example, if the value of the feature peak number parameter is null or 1, the selection program module 36 determines the first peak in height (i.e., the first) of all the peaks of the quantitative ion pair in the compound as the only quantitative feature peak of the quantitative ion pair in the compound. Also, if the value of the feature peak number parameter is 2, the selection program module 36 determines the first two peaks in height (i.e., the first and second peaks) of all the peaks of the quantitative ion pair in the compound as the two quantitative feature peaks of the quantitative ion pair in the compound. Also, if the value of the feature peak number parameter is 3, the selection program module 36 determines the first three peaks in height (i.e., the first to third peaks) of all the peaks of the quantitative ion pair in the compound as the three quantitative feature peaks of the quantitative ion pair in the compound. The same applies below.

[0060] For example, suppose the sorting program module 36 reads from the sorting parameter table 35 that the value of the characteristic peak number parameter for iprodione is null. In this case, as shown in FIG. 3, of all the peaks in the quantitative ion pair (314>56) in iprodione, the highest peak 111, which has the highest height, is designated as the only quantitative characteristic peak of the quantitative ion pair (314>56) in iprodione. Furthermore, suppose the sorting program module 36 reads from the sorting parameter table 35 that the value of the characteristic peak number parameter for allethrin is 2. In this case, as shown in FIG. 4, the heights of peaks 141 to 143 in the quantitative ion pair (123>81) in allethrin are all clear, but because the value of the characteristic peak number parameter is 2, only peaks 141 and 142, which have the highest heights, are designated as the two quantitative characteristic peaks of allethrin. Furthermore, it is assumed that the sorting program module 36 reads from the sorting parameter table 35 that the value of the characteristic peak number parameter for cypermethrin is 4. In this case, as shown in FIG. 5, of all the peaks of the quantitative ion pair (181>152.1, tentative) for cypermethrin, peaks 191 to 194 having the first to fourth highest heights are provisionally determined to be four quantitative characteristic peaks of cypermethrin.

[0061] In step d above, the selection program module 36 defines an allowable position range for each of the found quantitative feature peaks based on the position parameter, and selects, from all peaks of each ion pair (i.e., qualitative ion pairs) other than the quantitative ion pair in the compound, peaks whose positions fall within the allowable position range as qualitative feature peaks of the compound. For example, if the value of the position parameter is null or 1, the allowable position range for each quantitative feature peak is within 1 second before and after the position of that quantitative feature peak. Furthermore, if the value of the position parameter is 1.5, the allowable position range for each quantitative feature peak is within 1.5 seconds before and after the position of that quantitative feature peak. Furthermore, if the value of the position parameter is 2, the allowable position range for each quantitative feature peak is within 2 seconds before and after the position of that quantitative feature peak. The same applies below.

[0062] For example, in FIG. 3 , the quantitative feature peak of iprodione (i.e., the highest peak 111) is located at t1. If the sorting program module 36 reads from the sorting parameter table 35 that the value of the position parameter for iprodione is 1, the range between t1-1 and t1+1 becomes the allowable position range for the quantitative feature peak 111. Next, by searching downward from the quantitative feature peak 111 along a dotted line (a virtual line that does not exist in the mass spectrum) passing through position t1, a peak 121 located at t1 and a peak 131 located close to t1 are found. Since the positions of these two peaks 121 and 131 are both located within the allowable position range for the quantitative feature peak 111, the sorting program module 36 identifies them as the two qualitative feature peaks 121 and 131 of iprodione. As a result of the above, a total of three characteristic peaks are obtained for iprodione: one quantitative characteristic peak 111 and two qualitative characteristic peaks 121 and 131.

[0063] Similarly, the sorting program module 36 can find qualitative characteristic peaks of allethrin based on the positions of the two quantitative characteristic peaks 141 and 142 of allethrin. As is clear from FIG. 4 , the positions of peaks 151 and 152 are the same as those of the two quantitative characteristic peaks 141 and 142, respectively. Therefore, the sorting program module 36 identifies peaks 151 and 152 as two qualitative characteristic peaks of one qualitative ion pair (107>91) in allethrin. Furthermore, the positions of peaks 161 and 162 are also within the allowable position ranges of the two quantitative characteristic peaks 141 and 142, respectively. Therefore, the sorting program module 36 identifies peaks 161 and 162 as two qualitative characteristic peaks of another qualitative ion pair (136>93) in allethrin. As a result of the above, a total of six characteristic peaks are obtained for allethrin, including two quantitative characteristic peaks 141 and 142 and four qualitative characteristic peaks 151 and 152 and 161 and 162.

[0064] Similarly, the sorting program module 36 can find a tentative qualitative characteristic peak based on the positions of the four tentative quantitative characteristic peaks 191-194 of cypermethrin. As shown in FIG. 5 , searching upward along the dotted line passing through the quantitative characteristic peaks 191-194 reveals peaks 181-184 on the qualitative ion pair curve 18, which can be tentatively determined as the four qualitative characteristic peaks of one qualitative ion pair (163 > 127) for cypermethrin. Subsequently, the sorting program module 36 performs the above-described swapping process to obtain eight characteristic peaks for cypermethrin: the four quantitative characteristic peaks 181-184 and the four qualitative characteristic peaks 191-194.

[0065] As is clear from the above description, the selection program module 36 of the present invention can reliably acquire the characteristic peaks of each ion pair in one or more compounds from any mass spectrum file 5. The number of characteristic peaks of each ion pair may be one, two, or more.

[0066] In step c above, for some compounds, it may be inappropriate for the selection program module 36 to designate all of the peaks found based on the feature peak number parameter (i.e., the Nth peak in height from the top) as quantitative feature peaks. In this regard, the selection process performed by the selection program module 36 may further include the following: That is, based on the quantitative feature peak change parameter, it is determined whether to maintain the policy of "designating all of the Nth peak in height as quantitative feature peaks of the compound" or to change the policy to select "the Mth peak among the Nth peak in height as the quantitative feature peak of the compound." The value of M is determined by the quantitative feature peak change parameter. For example, if the value of the quantitative feature peak change parameter is blank, M is null. In this case, all of the Nth peak in height from the top are designated as quantitative feature peaks of the compound. However, if the quantitative feature peak change parameter is not null, the Mth peak among the Nth peak in height is designated as the quantitative feature peak of the compound. For example, if the value of the quantitative feature peak change parameter is 1, M is equal to 1. In this case, the sorting program module 36 determines the first peak among the N-th peaks in height as the sole quantitative feature peak of the compound. Furthermore, if the value of the quantitative feature peak change parameter is 2, M is equal to 2. In this case, the sorting program module 36 determines the second peak among the N-th peaks in height as the sole quantitative feature peak of the compound. The same applies below. Assume that the sorting program module 36 reads from the sorting parameter table 35 that the value of the quantitative feature peak change parameter for cypermethrin is 2. In this case, as shown in FIG. 5 , of the four peaks 191 to 194 in height, the peak 192 is located second from the left, and therefore, only peak 192 is determined to be the sole (tentative) quantitative feature peak of cypermethrin.

[0067] The highest peak of the quantitative ion pair for some compounds may be the first or last peak. This means that the starting point or ending point of the quantitative ion pair curve for those compounds may be the highest peak. In this case, when performing step c, the selection program module 36 may mistakenly identify the first or last peak as one of the quantitative characteristic peaks for one of the compounds. To avoid such an error, the selection process performed by the selection program module 36 may further include deleting the first and last peaks from all the quantitative ion pair peaks for the compound based on the deletion parameter, and then performing step c. For example, when the deletion parameter is a first value (e.g., null), the first and last peaks from all the quantitative ion pair peaks for the compound are deleted, and then step c is performed. However, when the deletion parameter is a second value (e.g., −1), this means that no peaks need to be deleted. Furthermore, when the characteristic peak count parameter is ≧2, no peaks need to be deleted (i.e., the deletion parameter may be ignored).

[0068] In step b above, after the quantitative ion pairs of some compounds have been selected, it may be necessary to further determine whether they pass or fail. Therefore, the selection process performed by the selection program module 36 may further include the following: Determining whether the value of the feature peak number parameter for the compound is 2 or greater. If the determination result is "YES," a pass / fail determination process is performed for the quantitative ion pairs of the compound based on the peak ratio parameter for the compound. The pass / fail determination process includes the following: Obtaining one or more height ratios by dividing the height of the first quantitative feature peak by the height of each subsequent quantitative feature peak, and determining whether each height ratio is greater than the peak ratio parameter. If the determination result is "YES," the quantitative ion pair is determined to be a pass ion pair; otherwise, the quantitative ion pair is determined to be a fail ion pair.

[0069] As is clear from the above description, the selection program module 36 selects quantitative ion pairs and quantitative characteristic peaks for each compound using the selection conditions defined in each compound's own selection parameter set, and then finds qualitative characteristic peaks based on the selected quantitative characteristic peaks, thereby significantly improving the accuracy of the resulting quantitative and qualitative characteristic peaks. In addition, a selection parameter table 35 is created for each mass spectrometer 1 that generates the mass spectrum file 5. That is, a dedicated selection parameter table 35 can be created in the server host 3 for each mass spectrometer 1 from a different manufacturer, or even for each mass spectrometer 1 from the same manufacturer with the same model number but owned by a different user. This allows the accuracy of the resulting quantitative and qualitative characteristic peaks to be further improved by fully taking into account the characteristics of the instrument and, ultimately, the user's usage habits. In fact, in step a above, the selection program module 36 determines which selection parameter table 35 to read based on the ID identification data received by the server host 3.

[0070] Preferably, the server host 3 further includes an S / N ratio calculation program module 38 for calculating the S / N (Signal to Noise Ratio) of the quantitative feature peak in each compound and / or the S / N of the qualitative feature peak in each compound. The S / N ratio of each quantitative or qualitative feature peak is the ratio of the signal intensity of each quantitative or qualitative feature peak to the signal intensity of the background noise nearby. More preferably, the S / N ratio calculation program module 38 is capable of performing an S / N ratio calculation operation. As shown in FIG. 6, the S / N ratio calculation operation can be performed subsequent to the above step d and includes the following steps:

[0071] e) Based on the S / N ratio parameter in the selection parameter set for the compound, peaks within a certain time (e.g., 10 seconds) before or after the position of the characteristic peak of the compound are cut out as background noise, and the characteristic peak of the compound is set as a target signal. The characteristic peak may be a quantitative characteristic peak or a qualitative characteristic peak.

[0072] f) Calculating an SN ratio based on the intensity of the target signal and the intensity of the background noise, the SN ratio is set as the SN ratio of the characteristic peak.

[0073] Preferably, the SN ratio calculation operation may further include the following steps:

[0074] g) Whether or not to inspect the S / N ratio of the characteristic peak is determined based on the S / N ratio pass / fail judgment parameter in the selection parameter set for the compound. Typically, a quantitative characteristic peak of any compound is considered to pass if its S / N ratio is 10 or more, and is considered to fail if it is not. Also, a qualitative characteristic peak of any compound is considered to pass if its S / N ratio is 2 or more, and is considered to fail if it is not.

[0075] Preferably, the server host 3 further includes an area ratio calculation program module 39 for calculating the total area of ​​the characteristic peaks of each compound and the area ratio of each compound. The total area of ​​the characteristic peaks of each compound can be calculated using, but is not limited to, the composite trapezoidal rule. The characteristic peaks may be quantitative or qualitative. The area ratio of each compound is the ratio of the total area of ​​the qualitative characteristic peaks to the total area of ​​the quantitative characteristic peaks of each compound. When calculating the total area of ​​any characteristic peak, the area ratio calculation program module 39 first sets a reference line (see L1 to L5 in Figures 3 to 5) for any of the characteristic peaks, and then calculates the total area of ​​any of the characteristic peaks using the trapezoidal rule. The reference line is a line connecting the lowest points on both the left and right sides of any of the characteristic peaks. This serves as a plotting reference when the mass spectrum plot program module 37 plots the reference line. In this embodiment, the area ratio calculation program module 39 sets one reference line for each quantitative and qualitative characteristic peak of each compound. As shown in Figure 3, the quantitative ion pair curve 11 and the qualitative ion pair curve 12 of iprodione overlap at the lowest point, so the mass spectrum plotting program module 37 can plot only one reference line L1. Furthermore, as shown in Figures 4 and 5, the mass spectrum plotting program module 37 can plot one reference line L2 and one reference line L3 for the quantitative ion pair curve 14 and the qualitative ion pair curve 15 of allethrin, respectively, and can plot one reference line L4 and one reference line L5 for the quantitative ion pair curve 18 and the qualitative ion pair curve 19 of cypermethrin, respectively, based on the plotting criteria described above.

[0076] As is clear from the above description, for each compound, regardless of which mass spectrum file 5 it comes from, the server host 3 can read their mass spectrum data using the reading program module 32, find their quantitative and qualitative ion pairs and their quantitative and qualitative characteristic peaks using the sorting program module 36, and plot their mass spectra using the mass spectrum plotting program module 37.

[0077] In addition, for each compound, the server host 3 can further calculate the SN ratios of the quantitative and qualitative characteristic peaks using an SN ratio calculation program module 38, and can calculate the total area of ​​the quantitative characteristic peaks, the total area of ​​the qualitative characteristic peaks, and their area ratios using an area ratio calculation program module 39. The calculated characteristic peak data for each compound can be saved in a characteristic peak ion file (e.g., Excel) by the server host 3. Figure 7 shows an example of characteristic peak data for some compounds from the standard mass spectrum file 51. The "Quantitative Feature Peak" column in the figure indicates the position (retention time) of the highest quantitative or qualitative characteristic peak.

[0078] For each compound's mass spectral data read by the reading program module 32, the server host 3 can use the selection program module 36 to obtain quantitative and qualitative data for that compound from the mass spectral data, regardless of which mass spectral file 5 the mass spectral data was read from. Each quantitative and qualitative data includes a quantitative ion pair, a quantitative characteristic peak, at least one qualitative ion pair, and at least one qualitative characteristic peak. Briefly, for each mass spectral file 5, the server host 3 obtains the quantitative and qualitative data using the selection program module 36. However, in another approach, the selection program module 36 obtains only the quantitative and qualitative data for the compound from one of the mass spectral files 5 (e.g., the standard mass spectral file 51), and the quantitative and qualitative data for the compound from the other mass spectral files 5 (e.g., the sample mass spectral file 52 and the calibration point mass spectral file 53) is obtained using the characteristic peak extraction program module 40 of the server host 3.

[0079] The feature peak extraction program module 40 is used to perform the extraction operation. As shown in Figure 8, the extraction operation includes the following steps:

[0080] a') The selection program module 36 obtains all quantitative characteristic peaks of each compound from the mass spectrum file 5.

[0081] b') The name of each compound, a plurality of ion pairs, and all peaks of each ion pair read from another mass spectrum file by the reading program module 32 are obtained.

[0082] c') Based on the positions of all quantitative characteristic peaks of each compound obtained from mass spectrum file 5, a peak having the same or similar position is found from all peaks of each ion pair in each compound read from the other mass spectrum file, and this peak is set as the quantitative characteristic peak of each compound read from the other mass spectrum file.

[0083] The qualitative characteristic peaks of each compound from the other mass spectrum file can also be obtained by the above steps a' to c'. However, the qualitative characteristic peaks of each compound from the other mass spectrum file may also be obtained by the above step d.

[0084] The term "same or similar position" as used herein refers to a position within a certain time difference (e.g., 3 seconds). For example, if the position of one quantitative characteristic peak in allethrin from mass spectrum file 5 (e.g., the standard mass spectrum file 51) is t, three peaks with position t are searched for among all the peaks of the three ion pairs in allethrin from the other mass spectrum file (e.g., the sample mass spectrum file 52). The peak with the highest height among these three peaks is designated as one quantitative characteristic peak of one quantitative ion pair in allethrin, and the other two peaks are designated as one qualitative characteristic peak of two qualitative ion pairs in allethrin. However, if such a peak is not found, the search continues within the position range between t-3 and t+3. Once found, these peaks are designated as the quantitative characteristic peak and qualitative characteristic peak as described above. Other quantitative characteristic peaks and qualitative characteristic peaks in allethrin from the other mass spectrum file can also be found using the above method. Similarly, quantitative and qualitative characteristic peaks of other compounds from the separate mass spectrum file can be found according to the above method.

[0085] After the quantitative and qualitative data for each compound from the separate mass spectral file is acquired by the server host 3, the mass spectrum plotting program module 37 can plot a mass spectrum for each compound based on all the peaks of quantitative ion pairs and all the peaks of qualitative ion pairs for each compound from the separate mass spectral file. As described above, the coordinate points of the quantitative and qualitative characteristic peaks for each compound from the separate mass spectral file may be marked in the plotted mass spectrum. Furthermore, the SN ratio calculation program module 38 and the area ratio calculation program module 39 may calculate characteristic peak data for each compound based on the quantitative and qualitative characteristic peaks for each compound from the separate mass spectral file.

[0086] For example, if the mass spectrum file in step a' is the standard mass spectrum file 51, the standard comparison solution corresponding to the standard mass spectrum file 51 contains the 216 pesticide standards. Therefore, the server host 3 can use the reading program module 32 and the sorting program module 36 to obtain quantitative and qualitative data for each pesticide standard from the standard mass spectrum file 51, plot the mass spectrum of each pesticide standard using the mass spectrum plotting program module 37, and generate characteristic peak data for each pesticide standard using the signal-to-noise ratio calculation program module 38 and the area ratio calculation program module 39. In the past, manual processing required a great deal of specialized effort and time to obtain this data, reducing the overall efficiency of pesticide testing. However, now, this data can be obtained quickly through the automated processing of the server host 3, significantly reducing time and labor and significantly improving the overall efficiency of pesticide detection.

[0087] If the other mass spectrum file in step b' is the sample mass spectrum file 52, the server host 3 can use the characteristic peak extraction program module 40 to quickly obtain quantitative and qualitative characteristic peaks of each pesticide from the sample mass spectrum file 52. This eliminates the need to read and use parameters in the selection parameter table 35 to perform related tasks, thereby saving a lot of time. The server host 3 can then use the mass spectrum plotting program module 37 to plot the mass spectrum of each pesticide from the sample mass spectrum file 52, and use the signal-to-noise ratio calculation program module 38 and the area ratio calculation program module 39 to generate characteristic peak data for each pesticide. Obtaining this data manually in the past obviously required a lot of specialized effort and time. However, now that this data can be obtained quickly through the above-mentioned automatic processing by the server host 3, it goes without saying that this significantly reduces time and labor, significantly improving the overall efficiency of pesticide detection.

[0088] Similarly, the server host 3 can rapidly acquire quantitative and qualitative data and quantitative characteristic peaks, as well as mass spectrum and characteristic peak data, for each compound (pesticide) from each calibration point mass spectrum file 53 and use them to plot calibration curve charts for each compound (pesticide) standard. For example, seven different concentrations of calibration point solutions can be prepared. The concentrations of the standard solutions contained in these seven calibration point solutions are 2 ppb, 5 ppb, 10 ppb, 20 ppb, 50 ppb, 100 ppb, and 200 ppb, respectively. The server host 3 can acquire quantitative and qualitative data for each compound standard from the calibration point mass spectrum files 53 corresponding to these seven calibration point solutions using the reading program module 32, the selection program module 36, and the characteristic peak extraction program module 40, and generate characteristic peak data for each compound standard using the signal-to-noise ratio calculation program module 38 and the area ratio calculation program module 39. Next, the server host 3 calculates a calibration curve for each compound and its coefficient of determination R based on the total area of ​​the quantitative characteristic peak of the quantitative ion pair in each compound standard from the calibration point mass spectrum file 53 and the known concentration. 2 , slope a, and intercept b can be generated. Each calibration curve includes seven calibration points. The x value of each calibration point is the seven known concentrations, and the y value of each calibration point is the total area of ​​the quantitative feature peak corresponding to each known concentration. However, if the server host 3 finds one or two deviation points from these seven calibration points, these deviation points may be excluded. This leaves only six or five calibration points, but the generated calibration curve still includes at least five calibration points, thereby satisfying the requirements of the published method.

[0089] Similarly, the server host 3 can rapidly acquire quantitative and qualitative data, quantitative characteristic peaks, and mass spectrum and characteristic peak data for each compound (pesticide) from the quality control mass spectrum file, and use them to plot quality control charts for each compound (pesticide) standard. Similarly, the server host 3 can rapidly acquire quantitative and qualitative data, quantitative characteristic peaks, and mass spectrum and characteristic peak data for each compound (pesticide) from the instrument control mass spectrum file, and use them to generate an instrument control table. The instrument control data for each pesticide standard is recorded in the instrument control table.

[0090] Preferably, the server host 3 further includes a mass spectrum comparison program module 41 for comparing whether or not characteristic peaks of the same compound from a mass spectrum file (e.g., the standard mass spectrum file 51) and another mass spectrum file (e.g., the sample mass spectrum file 52) are the same. If the positions (i.e., retention times), signal-to-noise ratios, and area ratios of the compared two characteristic peaks are all the same, this means that the server host 3 has detected the compound from the other mass spectrum file based on the above-mentioned comparison. Conversely, if any of these are not the same, this means that the server host 3 has not detected the compound in the other mass spectrum file. In this case, the mass spectrum plot program module 37 assigns a first label (e.g., a gray color block) to the highest characteristic peak of the compound in the mass spectrum of the compound in the other mass spectrum file. Furthermore, if the compound in the other mass spectrum file cannot be found in the mass spectrum file, this means that the compound was not added to the test solution corresponding to the mass spectrum file. In this case, the mass spectrum plot program module 37 assigns a second label (for example, a vertical line) to the position where the characteristic peak is expected to appear in the mass spectrum of the compound in the separate mass spectrum file. [Explanation of symbols]

[0091] 1 Mass spectrometer 2. User Computer 21 Collection Program Module 3 Server Host 31 Compound List 32 Reader program module 33 Conversion Program Module 34 Inspection Program Module 35 Sorting Parameter Table 36 Sorting Program Module 37 Mass Spectrum Plot Program Module 38 SN ratio calculation program module 39 Area Ratio Calculation Program Module 40 Feature Peak Extraction Program Module 4 Test solution 51 Standard Mass Spectrum Files 52 sample mass spectrum files 53 Calibration point mass spectrum file a~g steps a'~c' steps

Claims

1. A system for automatically analyzing mass spectra of compounds, comprising: A system including a mass spectrometer, a user computer connected to the mass spectrometer, and a server host connected to the user computer, wherein the mass spectrometer is used to examine a test solution and, in response, generate a mass spectrum file on the user computer, the user computer is used to transmit the mass spectrum file to the server host, the server host having a reading program module, and the reading program module is used to read, from the mass spectrum file, a plurality of ion pairs of each compound contained in the test solution and all peaks of each of the ion pairs.

2. 2. The system for automatically analyzing mass spectra of compounds according to claim 1, wherein the server host further includes a compound list, the compound list recording names and ion pairs of a plurality of compounds, and the reading program module is capable of searching the compound list for the name of each read compound based on the ion pair of each read compound.

3. 2. The system for automated mass spectral analysis of compounds according to claim 1, wherein the server host further comprises a conversion program module, the conversion program module being used to perform file format conversion operations, the file format conversion operations including converting the file format of a mass spectrum file received by the server host into a file format required by the reading program module.

4. 4. The system for automated compound mass spectral analysis according to claim 3, wherein the server host further comprises an inspection program module, which performs a format inspection on the names of mass spectral files received by the server host before the conversion program module performs the file format conversion operation, and transmits only mass spectral files whose names match the naming format to the conversion program module.

5. The server host further includes a selection parameter table and a selection program module, the selection parameter table having a set of selection parameters for a plurality of compounds recorded therein, and the selection program module performs a selection operation on the ion pairs and their peaks of each compound read by the reading program module based on the selection parameter table, and the selection operation includes: Based on the compound read by the reading program module, reading a selection parameter set specific to the compound from the selection parameter table; and selecting one of the ion pairs of the compound read by the reading program module as a quantitative ion pair and other ion pairs as qualitative ion pairs based on the selection parameter set specific to the compound; 2. A system for automated mass spectrometry of compounds according to claim 1, comprising:

6. The sorting operation further comprises:

6. The mass spectrum automatic analysis system for compounds according to claim 5, further comprising selecting one or more quantitative characteristic peaks of the quantitative ion pair from all peaks of the quantitative ion pair in the compound based on a selection parameter set specific to the compound.

7. The sorting operation further comprises: The system for automatic mass spectral analysis of compounds according to claim 6, further comprising finding one or more qualitative characteristic peaks for each qualitative ion pair from all peaks of each qualitative ion pair in the compound based on the positions of the one or more quantitative characteristic peaks found.

8. 6. The system for automated mass spectral analysis of compounds according to claim 5, wherein the user computer has a collection program module for transmitting the mass spectrum file, the collection program module further transmits ID identification data representing the user computer together with the mass spectrum file when transmitting the mass spectrum file, and the selection program module finds the selection parameter table created for each mass spectrometer based on the ID identification data.

9. The server host further comprises a signal-to-noise ratio calculation program module for performing a signal-to-noise ratio calculation operation, the signal-to-noise ratio calculation operation comprising: A step of cutting out, as background noise, peaks within a certain time period before or after the position of the quantitative or qualitative characteristic peak of the compound based on the S / N ratio parameter in the selection parameter set for the compound, and setting the quantitative or qualitative characteristic peak of the compound as a target signal; and calculating an S / N ratio based on the intensity of the target signal and the intensity of the background noise, and setting the S / N ratio as the S / N ratio of the quantitative or qualitative feature peak; 8. The mass spectrometry automatic analysis system for compounds according to claim 7, comprising:

10. The S / N ratio calculation operation further includes: The mass spectrum automatic analysis system for compounds according to claim 9, further comprising a step of determining whether or not to inspect the S / N ratio of the quantitative or qualitative characteristic peak based on an S / N ratio pass / fail judgment parameter in the compound selection parameter set.

11. The system for automatic mass spectrum analysis of compounds according to claim 7, wherein the server host further comprises an area ratio calculation program module that first sets a reference line for any of the quantitative or qualitative characteristic peaks and then calculates the total area of ​​any of the quantitative or qualitative characteristic peaks, and the reference line is a line connecting the lowest points on both the left and right sides of any of the quantitative or qualitative characteristic peaks.

12. The server host further comprises a feature peak extraction program module for performing an extraction operation, the extraction operation comprising: obtaining all quantitative characteristic peaks of each compound obtained from the mass spectrum file by the selection program module; A step of obtaining the name of each compound, a plurality of ion pairs, and all peaks of each ion pair read from another mass spectrum file by the reading program module; and a step of finding a peak having the same or similar position from all peaks of each ion pair in each compound read from the other mass spectrum file based on the positions of all quantitative characteristic peaks of each compound acquired from the mass spectrum file, and setting the peak as a quantitative characteristic peak of each compound read from the other mass spectrum file; 7. The mass spectrometry automatic analysis system for compounds according to claim 6, comprising:

13. 8. The system for automatically analyzing mass spectra of compounds according to claim 7, wherein the server host further comprises a mass spectrum plotting program module that plots a mass spectrum of each compound based on all of the quantitative ion pair peaks and all of the qualitative ion pair peaks for each compound selected by the selection program module, each mass spectrum including a quantitative ion pair curve and one or more qualitative ion pair curves for each compound, and the mass spectrum plotting program module further marks coordinate points of quantitative feature peaks and qualitative feature peaks for each selected compound in the mass spectrum of each compound based on heights and positions of the quantitative feature peaks and heights and positions of the qualitative feature peaks for each compound selected by the selection program module.

14. The system for automated mass spectral analysis of compounds according to claim 7, wherein the server host further comprises a mass spectrum comparison program module for comparing quantitative or qualitative characteristic peaks of the same compound from the mass spectrum file and another mass spectrum file to determine whether they are the same or not.

15. A server host in a mass spectrum automatic analysis system for compounds according to any one of claims 1 to 14.

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