Chromatographic mass analyzer

Abstract

The present invention relates to a chromatographic mass spectrometer, comprising: a chromatograph section (LC section 1) for separating components in a sample; a mass spectrometer (MS section 2) for measuring ions having a specific mass-to-charge ratio derived from each compound separated in time in the chromatograph section, the chromatographic mass spectrometer comprising: an analysis condition setting section (30) for allowing a user to set molecular weight correlation information and mass analysis correlation parameters as analysis conditions for each measurement target compound, the mass analysis correlation parameters including at least one of ion polarity, type of adduct, polymerization number of polymer, and ion valence; and an analysis method generation section (31) for calculating the mass-to-charge ratio of one or more types of ions for each measurement target compound according to the analysis conditions set in the analysis condition setting section, and generating an analysis method for performing mass analysis of the one or more types of ions in a time-division manner.

Description

Technical Field

[0001] The present invention relates to a chromatographic mass spectrometer such as a gas chromatograph-mass spectrometer (GC-MS) and a liquid chromatograph-mass spectrometer (LC-MS) which is a combination of a chromatograph and a mass spectrometer. Background Art

[0002] In order to perform qualitative and quantitative analysis of various components in a sample, a chromatographic mass spectrometer that combines a chromatograph such as a liquid chromatograph (LC) or a gas chromatograph (GC) and a mass analyzer such as a quadrupole mass spectrometer is widely used. Usually, when a chromatographic mass spectrometer is used to quantify a target compound, a SIM (selected ion monitoring) measurement is performed, which selectively and repeatedly detects ions with one or more mass-to-charge ratios (m / z) corresponding to the target compound within a specified measurement time range including the retention time at which the target compound is assumed to be eluted from the chromatographic column and introduced into the mass spectrometer. Thus, when a large number of measurement target compounds contained or may be contained in a sample are quantified, it is necessary to pre-set a measurement time range for each measurement target compound and one or more mass-to-charge ratios set as the object of SIM measurement as analysis conditions.

[0003] For example, in the chromatographic mass spectrometer described in Patent Document 1, when an operator inputs a measurement time range and a mass-to-charge ratio for SIM measurement in a method editing screen displayed on a screen of a display unit, various parameters required for the measurement are calculated based on the analysis conditions input in this way. Then, when the operator instructs the execution of analysis, the analysis based on the input and calculated analysis conditions is executed.

[0004] The polarity of the ion derived from the compound generated in the ion source of the mass spectrometer is different according to the type of the compound, and sometimes ions of positive and negative polarities are generated. In addition, particularly in the ion source according to the electrospray ionization (ESI) method used in LC-MS, not only the proton addition ion and proton detachment ion of the compound derived from the sample are easily generated, but also the adduct ion (Adduct ion) with various substances (adducts) derived from the mobile phase etc. is easily generated, and the multivalent ion with a valence greater than 1 is also easily generated. In addition, there is also a situation in which the ions of polymers such as dimers and trimers are generated according to different compounds. In order to improve the detection sensitivity and quantitative accuracy of the compound, it is expected to select the ion whose ion intensity reaches the maximum among the various ions generated from a target compound, and the mass-to-charge ratio of the ion is set as the object of SIM measurement.

[0005] However, it is often unclear what ion polarity, type of adduct ion, ion valence, etc. are most suitable for such measurements. In such cases, it is necessary to combine these conditions and set the mass-to-charge ratio of the multiple ions that may be generated to the mass-to-charge ratio of the SIM measurement object corresponding to a measurement object compound.

[0006] Prior art literature

[0007] Patent Literature

[0008] Patent Document 1: International Publication No. 2015 / 029101 Summary of the invention

[0009] Technical problem to be solved by the invention

[0010] In the case of a large number of measurement target compounds such as multi-component analysis, the operator must calculate the mass-to-charge ratios of various ions that may be generated for each measurement target compound and set them as the mass-to-charge ratios of the SIM measurement target, which is very complicated and time-consuming. Furthermore, although operators with a certain degree of technical knowledge of mass analysis can perform such operations, operators who do not have such knowledge and are not familiar with mass analysis find it difficult to cope with such operations. In addition, there is a high possibility that an inappropriate analysis will be performed due to an operator making an incorrect setting.

[0011] The present invention is completed to solve such technical problems, and its purpose is to provide a chromatographic mass spectrometer that can reduce the workload of setting analysis conditions when performing chromatographic mass analysis, and in particular, even an operator who is not familiar with mass analysis can set the analysis conditions relatively simply and without error.

[0012] Method for solving the above technical problems

[0013] A chromatographic mass spectrometer according to a first aspect of the present invention, which has been completed in order to solve the above-mentioned technical problems, comprises: a chromatograph section for separating components in a sample; and a mass spectrometer for measuring ions having a specific mass-to-charge ratio derived from each compound separated in time by the chromatograph section, characterized in that:

[0014] An analysis condition setting unit, for each measurement target compound, allowing a user to set molecular weight related information and mass analysis related parameters as analysis conditions, wherein the mass analysis related parameters include at least one of ion polarity, adduct type, polymer number of polymers, and ion valence;

[0015] The analysis method generating unit calculates the mass-to-charge ratio of one or more types of ions for each of the measurement target compounds according to the analysis conditions set in the analysis condition setting unit, and generates an analysis method for performing mass analysis of the one or more types of ions as targets in a time-division manner.

[0016] The chromatograph section is a gas chromatograph or a liquid chromatograph. In addition, the mass analyzer is typically a quadrupole mass spectrometer or a triple quadrupole mass spectrometer.

[0017] Effects of the Invention

[0018] In the chromatographic mass spectrometer of the first aspect of the present invention, an operator (user) uses the analysis condition setting unit to set, for each measurement target compound, mass analysis related parameters that are easy to intuitively understand, such as ion polarity, type of adduct (type of substance added to the original ion), polymerization number of polymers, and ion valence, in addition to molecular weight. After receiving the parameters, the analysis method generation unit calculates the mass-to-charge ratios of a plurality of ions for each measurement target compound based on the combination of the molecular weight and mass analysis related parameters set as described above, and automatically generates an analysis method for performing mass analysis of the calculated ions in a time-division manner.

[0019] According to the chromatographic mass spectrometer of the first embodiment of the present invention, the operator does not need to consider the combination of mass analysis related parameters to calculate and input the mass-to-charge ratio of the ions that may be generated, which is a complicated task. As a result, the operator's workload caused by setting the analysis conditions can be reduced. In addition, even an operator who is not familiar with mass analysis can set the analysis conditions relatively simply and without error. BRIEF DESCRIPTION OF THE DRAWINGS

[0020] Figure 1 It is a diagram showing the configuration of the main parts of LC-MS which is one embodiment of the present invention.

[0021] Figure 2 This is a diagram showing an example of a compound-by-compound analysis condition setting table in LC-MS according to the present embodiment.

[0022] Figure 3 It shows Figure 2 Figure 1. SIM measurement condition table generated from the analysis conditions shown.

[0023] Figure 4 It shows that according to Figure 3 FIG. 1 is a diagram showing an example of an analysis sequence of a SIM measurement condition table shown in FIG.

[0024] Figure 5 This is a diagram showing another example of the analysis condition setting screen in the LC-MS according to the present embodiment. DETAILED DESCRIPTION

[0025] Hereinafter, LC-MS as one embodiment of the present invention will be described with reference to the drawings.

[0026] Figure 1 It is a diagram showing the configuration of the main parts of the LC-MS according to the present embodiment.

[0027] The LC-MS of the present embodiment includes a liquid chromatograph unit (LC unit) 1 and a mass spectrometer unit (MS unit) 2 as measurement units, a control unit 3 , an input unit 4 , a display unit 5 , and a data processing unit 6 .

[0028] The LC unit 1 includes a mobile phase container 10 storing a mobile phase, a liquid delivery pump 11 sucking the mobile phase and delivering it at a constant flow rate, a syringe 12 injecting a sample into the mobile phase at a predetermined timing, and a chromatographic column 13 separating various compounds in the sample in the time direction.

[0029] The MS unit 2 includes an ionization unit 20 for ionizing compounds contained in the liquid sample eluted from the chromatographic column 13; ion guides 21 and 22 for transporting generated ions; a quadrupole mass filter 23 for selectively passing ions having a specific mass-to-charge ratio m / z among ions originating from a compound; a detector 24 for detecting the selected ions, etc. The ionization unit 20 is, for example, an ion source using an atmospheric pressure ionization method such as an ESI method for ionizing compounds in a liquid sample under an atmospheric pressure atmosphere, and the interior of the chamber 25 is divided into a plurality of chambers whose vacuum degree gradually increases.

[0030] The control unit 3 for controlling the LC unit 1 and the MS unit 2 respectively includes an analysis condition setting unit 30, an analysis method generation unit 31, and an analysis control unit 32 as functional modules. As lower-level functional modules, the analysis condition setting unit 30 further includes an analysis condition setting screen display processing unit 301 and an analysis condition input receiving unit 302, and the analysis method generation unit 31 includes an m / z value calculation unit 311, a compound corresponding channel development unit 312, and a method file generation unit 313.

[0031] The control unit 3 and the data processing unit 6 may be configured as a personal computer including a CPU, a memory, etc. as hardware, and at least a part of the functions may be realized by executing dedicated control and processing software pre-installed in the computer on the computer.

[0032] The LC / MS analysis operation performed by the LC unit 1 and the MS unit 2 in the LC-MS of the present embodiment will be briefly described.

[0033] In the LC unit 1, the mobile phase is sucked from the mobile phase container 10 by the liquid delivery pump 11 and delivered at a constant flow rate to the chromatographic column 13. Under the control of the analysis control unit 32, when the liquid sample is injected into the mobile phase in the syringe 12 at a predetermined timing, the injected sample is pushed by the mobile phase and introduced into the chromatographic column 13. Then, various compounds in the sample are separated in the time direction by the interaction with the liquid phase of the chromatographic column 13 while passing through the chromatographic column 13, and are eluted from the outlet of the chromatographic column 13 at different times.

[0034] Generally, when performing quantitative analysis of a specific compound with a known molecular weight or confirming whether the compound exists in a sample (detecting the presence or absence), SIM measurement with the mass-to-charge ratio corresponding to the specific compound as the measurement object is repeatedly performed in the MS unit 2. During the SIM measurement, the analysis control unit 32 determines the voltage applied to the quadrupole mass filter 23 so that ions with the mass-to-charge ratio of the measurement object selectively pass through the quadrupole mass filter 23. The compound in the eluent from the chromatographic column 13 is ionized in the ionization unit 20, and the ions generated in the ionization unit 20 are transported by the ion guides 21 and 22 and introduced into the quadrupole mass filter 23. Among the various ions originating from the compound, only the ions with a specific mass-to-charge ratio that depends on the voltage applied to the quadrupole mass filter 23 pass through the quadrupole mass filter 23 and are incident on the detector 24. The detector 24 outputs an ion intensity signal corresponding to the amount of incident ions as a detection signal.

[0035] If the SIM measurement of a compound is repeatedly performed within a measurement time range of a predetermined time width near the retention time when a compound is eluted from the chromatographic column 13 and introduced into the MS unit 2, and a chromatogram (extracted ion chromatogram) showing the time change of the detection signal at this time is generated in the data processing unit 6, then if the compound is contained in the sample, a peak appears in the chromatogram. The area of ​​the peak corresponds to the content of the compound. Thus, the peak area on the chromatogram can be calculated, and the peak area can be compared with the calibration curve generated in advance to obtain the amount (concentration) of the compound contained in the sample.

[0036] Next, characteristic analysis operations in the LC-MS of this embodiment will be described.

[0037] Here, it is assumed that a multi-component analysis is performed to detect a certain number of compounds that may be contained in a sample. The operator first sets the analysis conditions for each compound to be measured. Specifically, if the operator gives a predetermined instruction through the input unit 4, the analysis condition setting screen display processing unit 301 of the analysis condition setting unit 30 displays the analysis condition setting screen containing the compounds. Figure 2 The screen of the table for setting the analysis conditions of each compound as shown is displayed on the display unit 5. Figure 2This is a state where parameters corresponding to each compound have already been set. When parameters have not been set, each column of the table is blank or a default parameter has been input.

[0038] exist Figure 2 In the illustrated table of analysis conditions for each compound, multiple parameters associated with a compound are summarized in one row. The parameters include molecular weight related information such as molecular weight, LC related information such as retention time, and MS related information such as polarity, ion valence, polymerization number of polymers, and type of adducts. In addition to the numerical value of the molecular weight itself, the molecular weight related information can be any information that can calculate the molecular weight of the compound, and can be a chemical formula, molecular formula, structural formula, etc. In addition, the LC related information can be any information that can determine the time range of the elution of the compound from the chromatographic column 13, and in addition to the retention time, it can also be a time range, or a relative index value of the retention time relative to the retention time of the substance that serves as a benchmark, etc.

[0039] The polarity in the MS-related information can be selected from only positive polarity (+), only negative polarity (-), both positive polarity and negative polarity. The valence can be set to any value from 1 to a predetermined number (e.g., 10). Figure 2 In the example of , the valence can be set for each of the positive and negative polarities, but it can also be set for both the positive and negative polarities. In addition, the type of adduct can be set as long as any number of appropriate types can be set from the adducts displayed by a pull-down menu or the like.

[0040] The operator sets the molecular weight related information, LC related information and MS related information appropriately according to the type of compound in the displayed different compound analysis condition setting table. Of course, if the default displayed parameter values ​​are not changed, the operation can be ended directly. Figure 2 In the example, for compound A with a molecular weight of 300, both positive and negative polarities are set as polarities, +1 and +2 are set for the positive polarity, and -1 is set as the ion valence for the negative polarity, 2 and 3 are set as the polymerization number of the polymer, and H (proton), Na, K, and NH4 are set for the positive polarity, and H, HCOO, and CH3COO are set for the negative polarity as the adduct types. On the other hand, for compound B with a molecular weight of 500, both positive and negative polarities are set as polarities, +1 and +2 are set for the positive polarity, and -1 is set as the valence for the negative polarity, and H (proton), Na, and K are set for the positive polarity, and H, HCOO, and CH3COO are set for the negative polarity as the adduct types.

[0041] In addition, as adduct types frequently observed by the ESI method, H+CH3CN, NH4+CH3CN, Na+CH3CN, etc. are known.

[0042] Furthermore, if the parameters are determined for all the compounds to be measured, the operator instructs the saving of the settings through the input unit 4. In this way, the analysis condition input receiving unit 302 determines the contents set in the different compound analysis condition setting table and temporarily saves them in the internal storage unit. In addition, when the molecular weight is not set but the chemical formula, molecular formula, structural formula, etc. are set, the analysis condition input receiving unit 302 automatically calculates the molecular weight based on these formulas and saves the information of the molecular weight.

[0043] Next, in the analysis method generation unit 31, the m / z value calculation unit 311 calculates the mass-to-charge ratio value of the ion species combining the valence and the adduct species for each compound based on the molecular weight correlation information and the MS correlation information. Figure 2 Take the case of compound A as an example, Figure 3 As shown on the right side of the table in , among the positive polarity univalent ions, the mass-to-charge ratios of the four ion types M+H, M+Na, M+NH4, and M+K are calculated, and among the positive polarity divalent ions, the mass-to-charge ratios of the four ion types (M+2H) / 2, (M+2Na) / 2, (M+2NH4) / 2, and (M+2K) / 2 are calculated. In addition, among the negative polarity univalent ions, the mass-to-charge ratios of MH, M+HCOO - 、M+CH3COO - The total mass-to-charge ratio of the three ion species.

[0044] The compound corresponding channel development unit 312 uses each ion type obtained for each compound as described above as an analysis channel, and uses one analysis channel as a row to generate a summary of the mass-to-charge ratio, polarity, measurement time range, etc. of the ions. Figure 3 The SIM measurement condition table is shown in FIG. 1. The measurement time range at this time is the range with a predetermined margin before and after the retention time set for the compound as the center. Figure 3 In the example of , ±2 min is set as a margin. This margin may be a default value or may be set appropriately by the user. This is because the deviation of the elution time of the compound in the LC section 1 varies depending on the LC analysis conditions, such as the type of mobile phase, the flow rate (flow velocity) of the mobile phase, the type of chromatographic column, etc.

[0045] In addition, when the retention time is not set for each compound in the individual compound analysis condition setting table, a measurement time range corresponding to the entire analysis time is set for all compounds.

[0046] The method file generation unit 313 generates a method file in a format that can be processed by the analysis control unit 32 based on the analysis conditions for each compound summarized in the SIM measurement condition table as described above. That is, for example, the measurement time range for compound A is 4 minutes between 3 and 7 minutes, but within this time range, it is necessary to sequentially and repeatedly perform SIM measurements on the above-mentioned 11 ion species. In addition, within a time range of 2 minutes between 5 and 7 minutes in the measurement time range, it is necessary not only to perform SIM measurements on ion species derived from compound A, but also to perform SIM measurements on ion species derived from compound B. Therefore, the method file generation unit 313 determines a sequence for performing SIM measurements on each row in the SIM measurement condition table, i.e., each analysis channel, in a time-division manner, and generates a method file according to the sequence.

[0047] In the LC-MS of the present embodiment, the execution step of measurement is determined by the operation unit called event and the operation unit called channel which is lower than the event. Channel is the operation unit corresponding to the above-mentioned analysis channel respectively, and for example, in SIM measurement, one channel is the SIM measurement of the polarity of either the positive polarity or the negative polarity of a mass-to-charge ratio. On the other hand, an event can include multiple channels (or only one channel), and in principle, for a compound, it is an operation unit for carrying out the same kind of measurement (for example, SIM measurement and scanning measurement are respectively the same kind of measurement) and the measurement of the same polarity. Thus, even if it is the SIM measurement of the same compound, the SIM measurement of different polarities is also divided into independent events. In addition, scanning measurement is not envisioned in this example, but when performing SIM measurement and scanning measurement together, they are divided into independent events. In addition, the concept of such events and channels is the same as that recorded in patent documentation 1, etc.

[0048] Figure 4 The analysis sequence in the time range of 3 to 5 minutes in which the measurement time range of compound A does not overlap with the measurement time range of compound B is shown.

[0049] Event 1 (+) is an event for performing a SIM measurement of the positive polarity of compound A, and event 2 (-) is an event for performing a SIM measurement of the negative polarity of compound A. Event 1 (+) includes 8 channels (Ch1 to Ch8) of positive polarity and different mass-to-charge ratios of the measurement objects, and the SIM measurements corresponding to the 8 channels are sequentially performed one by one during the execution of one event 1 (+). On the other hand, event 2 (-) includes 3 channels (Ch1 to Ch3) of negative polarity and different mass-to-charge ratios of the measurement objects, and the SIM measurements corresponding to the 3 channels are sequentially performed one by one during the execution of one event 2 (-). In addition, the pause time (switching time) in each channel is the time used to switch the voltage applied to the quadrupole mass filter 23 so that ions with the mass-to-charge ratio of the measurement object can selectively pass through, and the dwell time (residence time) is the time actually used to obtain the ion intensity data in the SIM measurement.

[0050] In the time range of 3 to 5 minutes, the events to be executed are event 1 (+) and event 2 (-), which are repeated alternately. As a result, SIM measurements are performed sequentially for 8 channels with positive polarity and different mass-to-charge ratios of the measured object and 3 channels with negative polarity and different mass-to-charge ratios of the measured object, and this routine is repeated. Figure 4 In the example shown, the execution time of one event is predetermined. Since the execution time is divided by the channels included in the event, the time allocated to each channel becomes shorter in event 1 (+) including a large number of channels than in event 2 (-). This is an example, and for example, the execution time of the event may be adjusted according to the number of channels so that the time allocated to each channel is consistent. In addition, the operation unit may not be divided into two stages, namely, events and channels, and the action of sequentially performing SIM measurements on a plurality of ion species (here, 11 species) derived from compound A may be repeated.

[0051] In the time range of 5 to 7 minutes, the measurement time range of compound A overlaps with the measurement time range of compound B. Therefore, it is necessary to perform not only SIM measurement for ion species originating from compound A, but also SIM measurement for ion species originating from compound B. In this case, event 3 (+) for SIM measurement of positive polarity ion species originating from compound B and event 4 (-) for SIM measurement of negative polarity ion species originating from compound B are added to the above-mentioned event 1 (+) and event 2 (-), and the four events are executed in sequence. Event 3 (+) includes 6 channels with positive polarity and different mass-to-charge ratios of the measurement object, and event 4 (-) includes 2 channels with negative polarity and different mass-to-charge ratios of the measurement object. When the number of events is increased like this, it is only necessary to extend the time (cycle time) required to execute all events one by one, or to set the cycle time constant and shorten the time allocated to one event.

[0052] Furthermore, in the time range of 7 to 9 minutes, since only the SIM measurement of the ion species derived from compound B is required, only two events, event 3 (+) and event 4 (-), need to be repeatedly performed.

[0053] The method file generating unit 313 generates a method file for executing the analysis sequence determined as described above, and stores the file in the internal storage unit. Then, when the analysis is executed, the analysis control unit 32 controls the LC unit 1 and the MS unit 2 according to the stored method file, thereby executing the LC / MS analysis. Thus, the analysis is performed according to the analysis conditions set by the user, and a chromatogram (extracted ion chromatogram) corresponding to various ion species derived from the compound can be obtained for each compound.

[0054] In the LC-MS of the above embodiment, it is assumed that Figure 2 In the compound-by-compound analysis condition setting table shown in FIG. 1 , analysis conditions (parameters) for a plurality of compounds are set. However, it is also possible to set the analysis conditions (parameters) for each compound to be measured by Figure 5 Of course, as long as molecular weight-related information, LC-related information, and MS-related information can be set for each measurement target compound, the form and style of the user interface used for the setting are not particularly limited.

[0055] In addition, the above embodiment is an embodiment in which the present invention is applied to an LC-MS equipped with a single quadrupole mass spectrometer, but it is obvious that the present invention can also be applied to an LC-MS equipped with a tandem mass spectrometer such as a triple quadrupole mass spectrometer. In this case, the ion valence and the type of adduct are MS-related information for the precursor ion. MS-related information for the product ion can be added thereto.

[0056] The above-described embodiment is merely an example of the present invention, and any appropriate changes, modifications, additions, etc. made within the scope of the gist of the present invention are naturally also included in the scope of the claims of the present application.

[0057] [Various options]

[0058] Those skilled in the art will appreciate that the above-described exemplary embodiments are specific examples of the following aspects.

[0059] (Item 1) A chromatographic mass spectrometer according to one embodiment of the present invention comprises: a chromatograph section for separating components in a sample; and a mass spectrometer for measuring ions having a specific mass-to-charge ratio derived from each compound separated in time by the chromatograph section, characterized in that:

[0060] An analysis condition setting unit, for each measurement target compound, allowing a user to set molecular weight related information and mass analysis related parameters as analysis conditions, wherein the mass analysis related parameters include at least one of ion polarity, adduct type, polymer number of polymers, and ion valence;

[0061] The analysis method generating unit calculates the mass-to-charge ratio of one or more types of ions for each of the measurement target compounds according to the analysis conditions set in the analysis condition setting unit, and generates an analysis method for performing mass analysis of the one or more types of ions as targets in a time-division manner.

[0062] According to the chromatographic mass spectrometer described in the first item, the operator does not need to consider the combination of mass analysis related parameters to calculate and input the mass-to-charge ratio of the ions that may be generated, which is a complicated task. As a result, the operator's workload related to setting the analysis conditions can be reduced. In addition, even an operator who is not familiar with mass analysis can set the analysis conditions relatively simply and without error, which can improve the operability of the chromatographic mass spectrometer and improve the measurement efficiency.

[0063] (Item 2) In the chromatographic mass spectrometry device described in Item 1, the analysis condition setting unit can be configured to include: a display processing unit, which displays a table that associates molecular weight correlation information and mass analysis correlation parameters relative to a measurement object compound in a row or a column on the screen of the display unit; and an input acceptance unit, which accepts information input or selected in the table.

[0064] According to the chromatographic mass spectrometer described in Item 2, molecular weight related information and mass analysis related parameters for a plurality of measurement target compounds can be checked at a glance. In addition, since there is no need to switch screens when inputting and selecting molecular weight related information and mass analysis related parameters, it is easy to improve work efficiency.

[0065] (Item 3) In the chromatographic mass spectrometer described in Item 1, the analysis condition setting unit may include: a display processing unit that displays a dialog box on the screen of the display unit, wherein the dialog box is used to input or select molecular weight related information and mass analysis related parameters relative to each measurement object compound; and an input acceptance unit that accepts information input or selected in the dialog box.

[0066] According to the chromatographic mass spectrometer as described in item 3, since molecular weight correlation information and mass analysis correlation parameters are input and selected for each of a plurality of measurement target compounds using separate dialog boxes, operation errors are less likely to occur.

[0067] (Item 4) In the chromatographic mass spectrometer described in any one of Items 1 to 3, it can be set as follows:

[0068] The molecular weight related information is a chemical formula or a molecular formula, and further comprises a molecular weight calculation unit for calculating the molecular weight based on the chemical formula or the molecular formula input by the analysis condition setting unit.

[0069] The analysis method generation unit generates the analysis method after calculating the mass-to-charge ratio of one or more types of ions based on the molecular weight calculated by the molecular weight calculation unit.

[0070] According to the chromatographic mass spectrometer described in item 4, when the molecular weight of the measurement target compound is unknown but the chemical formula or molecular formula is known, the operator does not need to calculate the molecular weight one by one, thereby improving operability.

[0071] (Item 5) In the chromatographic mass spectrometer described in any one of Items 1 to 4, it can be set as follows:

[0072] The analysis condition setting unit further allows the user to set measurement time information for each measurement target compound as an analysis condition.

[0073] The analysis method generation unit generates an analysis method for performing, for each measurement target compound, a time-division mass analysis of the one or more types of ions corresponding to the measurement target compound within a measurement time range based on the measurement time information.

[0074] According to the chromatographic mass spectrometer described in item 5, it is possible to reliably and highly sensitively perform mass analysis of various ions derived from the compound in accordance with the timing at which each compound is eluted from the chromatograph unit and introduced into the mass spectrometer.

[0075] (Item 6) In the chromatographic mass spectrometer described in any one of Items 1 to 5, it can be set as follows:

[0076] The mass spectrometer is a quadrupole mass spectrometer, and the mass analysis of the one or more types of ions is selected ion monitoring (SIM) measurement.

[0077] According to the chromatographic mass spectrometer described in Item 6, chromatograms for a plurality of compounds contained in a sample can be generated by a simple operation, and quantification or confirmation of the presence or absence of the compounds can be performed based on the chromatograms.

[0078] Description of Reference Numerals

[0079] 1 Liquid Chromatography (LC) Section

[0080] 10 Mobile phase container

[0081] 11 Liquid delivery pump

[0082] 12 Syringes

[0083] 13 Column

[0084] 2 Mass Spectrometry (MS) Department

[0085] 20 Ionization unit

[0086] 21, 22 Ion guide

[0087] 23 Quadrupole mass filter

[0088] 24 Detector

[0089] 25 Chamber

[0090] 3. Control Unit

[0091] 30 Analysis condition setting section

[0092] 301 Analysis condition setting screen display processing unit

[0093] 302 Analysis condition input acceptance department

[0094] 31 Analysis method generation department

[0095] 311 m / z value calculation unit

[0096] 312 Compound corresponding to the channel expansion part

[0097] 313 Method file generation department

[0098] 32 Analysis and Control Department

[0099] 4 Input section

[0100] 5 Display

[0101] 6. Data processing department.

Claims

1. A chromatographic mass spectrometer, comprising: a chromatograph section for separating components in a sample; and a mass spectrometer for measuring ions having a specific mass-to-charge ratio derived from each compound separated in time by the chromatograph section. It is characterized in that have: An analysis condition setting unit for allowing a user to set molecular weight related information and mass analysis related parameters as analysis conditions for each measurement target compound, wherein the mass analysis related parameters include the type of adduct and / or the polymerization number of a multimer; An analysis method generating unit calculates, for each of the measurement target compounds, the mass-to-charge ratio of one or more types of ions of the measurement target compound to which the adduct is added and / or polymerized, based on the molecular weight association information and the mass analysis association parameters including ion polarity and ion valence, according to the type of the adduct and / or the polymerization number of the polymer set in the analysis condition setting unit, and generates an analysis method for performing mass analysis of the one or more types of ions as the object in a time-division manner.

2. The chromatographic mass spectrometer according to claim 1, It is characterized in that The analysis condition setting unit includes: a display processing unit that displays a table that associates molecular weight correlation information and mass analysis correlation parameters with respect to a measurement target compound in one row or one column on the screen of the display unit; and an input receiving unit that receives information input or selected in the table.

3. The chromatographic mass spectrometer according to claim 1, It is characterized in that The analysis condition setting unit includes: a display processing unit that displays a dialog box on the screen of the display unit, the dialog box being used to input or select molecular weight related information and mass analysis related parameters relative to a measurement target compound for each measurement target compound; and an input acceptance unit that accepts information input or selected in the dialog box.

4. The chromatographic mass spectrometer according to claim 1, It is characterized in that The molecular weight related information is a chemical formula or a molecular formula, and further comprises a molecular weight calculation unit for calculating the molecular weight based on the chemical formula or the molecular formula input by the analysis condition setting unit. The analysis method generation unit generates the analysis method after calculating the mass-to-charge ratio of one or more types of ions based on the molecular weight calculated by the molecular weight calculation unit.

5. The chromatographic mass spectrometer according to claim 1, It is characterized in that The analysis condition setting unit further allows the user to set measurement time information for each measurement target compound as an analysis condition. The analysis method generation unit generates an analysis method for performing, for each measurement target compound, a time-division mass analysis of the one or more types of ions corresponding to the measurement target compound within a measurement time range based on the measurement time information.

6. The chromatographic mass spectrometer according to claim 1, It is characterized in that The mass spectrometer is a quadrupole mass spectrometer, and the mass analysis of the one or more types of ions is selected ion monitoring measurement.

Images