CN116519835A - Mass spectrometry qualitative analysis method and mass spectrometer - Google Patents

Mass spectrometry qualitative analysis method and mass spectrometer Download PDF

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Publication number
CN116519835A
CN116519835A CN202310440522.2A CN202310440522A CN116519835A CN 116519835 A CN116519835 A CN 116519835A CN 202310440522 A CN202310440522 A CN 202310440522A CN 116519835 A CN116519835 A CN 116519835A
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mass
sample
peak intensity
charge ratio
qualitative analysis
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鲁信琼
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Chin Instrument Co ltd
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Chin Instrument Co ltd
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    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/26—Mass spectrometers or separator tubes
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/62—Detectors specially adapted therefor
    • G01N30/72—Mass spectrometers
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/86—Signal analysis
    • G01N30/8675—Evaluation, i.e. decoding of the signal into analytical information
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/86—Signal analysis
    • G01N30/8675—Evaluation, i.e. decoding of the signal into analytical information
    • G01N30/8679—Target compound analysis, i.e. whereby a limited number of peaks is analysed
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/88—Integrated analysis systems specially adapted therefor, not covered by a single one of the groups G01N30/04 - G01N30/86

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  • Chemical & Material Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
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  • General Health & Medical Sciences (AREA)
  • General Physics & Mathematics (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Engineering & Computer Science (AREA)
  • Library & Information Science (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)

Abstract

The invention discloses a qualitative analysis method of mass spectrum and a mass spectrometer, wherein the qualitative analysis method of mass spectrum comprises the following steps: collecting a plurality of mass spectrograms before and after ionization of a sample to be detected; converting the mass spectrogram into a two-dimensional array with mass-to-charge ratio corresponding to the spectrum peak intensity by a preset signal-to-noise ratio, and combining the converted multiple groups of two-dimensional arrays into a spectrum peak intensity change graph; acquiring undetermined mass-to-charge ratio meeting preset change conditions from the spectrum peak intensity change curve graph; and determining the sample type of the sample to be detected according to the mass-to-charge ratio to be determined. Compared with the prior art, the method can eliminate the interference of the environmental background and the matrix background, only identifies the spectral peak which accords with the characteristic of the ion peak of the sample to be detected, improves the identification efficiency, and particularly can obviously reduce the resource consumption and shorten the identification time for the complex background and the complex matrix.

Description

Mass spectrometry qualitative analysis method and mass spectrometer
Technical Field
The invention relates to the field of chemical component detection, in particular to a mass spectrometry qualitative analysis method and a mass spectrometer.
Background
Qualitative analysis of trace components using mass spectrometry, for example, analysis of trace samples for toxic components in drug detection applications. Laboratory analysis typically uses "chromatography-mass spectrometry techniques" to determine whether a target is present based on whether a characteristic ion peak of the target is present in the chromatogram and mass spectrum. In-situ mass spectrometry is used for rapid detection, usually, a chromatograph is not used, only a mass spectrometer is used for scanning one spectrogram, or a plurality of spectrograms are synthesized into one spectrogram, and then characteristic ion peaks of a target object are searched in the spectrogram to determine whether the target object is contained.
The combined technology of the laboratory chromatography and the mass spectrometry has high qualitative and quantitative precision, high sensitivity and low detection limit, is a standard confirmation method, but has low analysis speed and complex method, and is only suitable for laboratory environment. The field mass spectrometry technology uses a spectrogram, which is easily interfered by environmental background substances and is easily influenced by sample residues, and has low accuracy and easy misjudgment.
Therefore, how to provide a qualitative analysis method of mass spectrum and a mass spectrometer, which can eliminate the interference of environmental background and matrix background and improve the detection accuracy is a technical problem to be solved in the industry.
Disclosure of Invention
Aiming at the problems that in the prior art, a mass spectrometry qualitative analysis method is interfered by an environmental background and a matrix background to influence detection accuracy, the invention provides a mass spectrometry qualitative analysis method and a mass spectrometer.
The technical scheme of the invention is that a mass spectrometry qualitative analysis method is provided, comprising the following steps:
collecting a plurality of mass spectrograms before and after ionization of a sample to be detected;
converting the mass spectrogram into a two-dimensional array with mass-to-charge ratio corresponding to the spectrum peak intensity by a preset signal-to-noise ratio, and combining the converted multiple groups of two-dimensional arrays into a spectrum peak intensity change graph;
acquiring undetermined mass-to-charge ratio meeting preset change conditions from the spectrum peak intensity change curve graph;
and determining the sample type of the sample to be detected according to the mass-to-charge ratio to be determined.
Further, combining the converted sets of the two-dimensional arrays into a spectral peak intensity variation graph, comprising:
sequencing the two-dimensional array according to the ionization process of the sample to be tested;
establishing a two-dimensional coordinate system, wherein the abscissa of the two-dimensional coordinate system is the progress sequence of the two-dimensional array, and the ordinate is the spectrum peak intensity;
determining coordinate points corresponding to the spectral peak intensities in each two-dimensional array from the two-dimensional coordinate system;
and connecting all the coordinate points under the same mass-to-charge ratio, and taking the connected two-dimensional coordinate system as the spectrum peak intensity change curve chart.
Further, obtaining the undetermined mass-to-charge ratio meeting the preset change condition from the spectrum peak intensity change curve chart comprises the following steps:
acquiring a spectral peak intensity change curve corresponding to each mass-to-charge ratio from the spectral peak intensity change curve;
judging whether the spectrum peak intensity change curve meets the preset change condition or not;
and if so, taking the mass-to-charge ratio corresponding to the spectral peak intensity change curve as the undetermined mass-to-charge ratio.
Further, the preset change condition is: the change rate between the intensities of the two adjacent coordinate points corresponding to the peak intensity on the peak intensity change curve exceeds 100% of the intensity of the smaller peak.
Further, determining the sample type of the sample to be measured according to the mass-to-charge ratio, including:
presetting a comparison relation between a mass-to-charge ratio and a sample type;
substituting the undetermined mass-to-charge ratio into the control relation, and determining the sample type corresponding to the undetermined mass-to-charge ratio.
Further, after determining the sample type of the sample to be tested, a verification step of the sample type is further included, and the verification step includes:
resampling from the sample to be detected, isolating parent ions corresponding to the mass-to-charge ratio to be detected, and carrying out matching judgment on the parent ions through fragmentation scanning;
after the sub-ions are judged to be complete, verification of the sample species is completed.
Further, the ionization of the sample to be measured includes:
the first stage, the sample to be detected is not ionized yet;
a second stage, wherein the sample to be detected is in an ionization stage;
a third stage, wherein the sample to be detected is completely ionized;
the mass spectrogram at least comprises a spectrogram in the first stage, a plurality of spectrograms in the second stage and a spectrogram in the third stage.
Further, the preset signal-to-noise ratio is not less than three times the signal-to-noise ratio.
Compared with the prior art, the invention has at least the following beneficial effects:
the invention can eliminate the interference of environmental background and matrix background, only identifies the spectral peak which accords with the characteristic of 'sample ion peak to be detected', improves the identification efficiency, and particularly reduces the number of the spectral peaks in the case of complex background and complex matrix, can obviously reduce the resource consumption, shortens the identification time and can realize quick qualitative analysis by using a low-calculation CPU.
Drawings
In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the drawings that are needed in the embodiments or the description of the prior art will be briefly described below, it being obvious that the drawings in the following description are only some embodiments of the present invention, and that other drawings may be obtained according to these drawings without inventive effort for a person skilled in the art.
FIG. 1 is a mass spectrum of an actual sample in an embodiment of the present invention;
FIG. 2 is a graph showing the intensity variation of the corresponding spectral peaks in the embodiment of FIG. 1;
FIG. 3 is an overall flow chart of a qualitative method of mass spectrometry according to the present invention.
Detailed Description
In order to make the technical problems, technical schemes and beneficial effects to be solved more clear, the invention is further described in detail below with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are for purposes of illustration only and are not intended to limit the scope of the invention.
Thus, reference throughout this specification to one feature will be used in order to describe one embodiment of the invention, not to imply that each embodiment of the invention must be in the proper motion. Furthermore, it should be noted that the present specification describes a number of features. Although certain features may be combined together to illustrate a possible system design, such features may be used in other combinations not explicitly described. Thus, unless otherwise indicated, the illustrated combinations are not intended to be limiting.
The principles and structures of the present invention are described in detail below with reference to the drawings and the examples.
The field mass spectrometry technology uses a spectrogram, which is easily interfered by environmental background substances and is easily influenced by sample residues, and has low accuracy and easy misjudgment. The method is characterized in that a two-dimensional combination corresponding to the mass-to-charge ratio and the spectral peak intensity is combined into a spectral peak intensity change curve graph, the undetermined mass-to-charge ratio meeting preset change conditions is screened, and then the sample type of the sample to be detected is determined.
Specifically, the mass spectrometry qualitative analysis method provided by the invention comprises the following steps:
collecting a plurality of mass spectrograms before and after ionization of a sample to be detected;
converting the mass spectrogram into a two-dimensional array with mass-to-charge ratio corresponding to the spectrum peak intensity by a preset signal-to-noise ratio, and combining the converted multiple groups of two-dimensional arrays into a spectrum peak intensity change graph;
acquiring the undetermined mass-to-charge ratio meeting preset change conditions from a spectrum peak intensity change curve graph;
and determining the sample type of the sample to be detected according to the mass-to-charge ratio.
The ionization process of the sample to be detected is divided into three stages, namely:
the first stage, the sample to be measured is not ionized yet;
a second stage, wherein the sample to be detected is in an ionization stage;
the third stage, the sample to be measured is completely ionized;
for the first stage, where the sample to be measured has not yet been ionized, the mass spectrometer is analyzing the substance as an ambient substance, since the ambient substance is always present throughout the analysis;
for the second stage, the sample to be detected is in an ionization stage, the substances analyzed by the mass spectrometer comprise sample substances, environment substances and matrix components in the sample, and the spectral peak intensity of the sample substances is rapidly enhanced and then gradually reduced due to the ionization;
for the third stage, where the sample to be measured is fully ionized, the mass spectrometer analyses substances including environmental substances and matrix components in the sample, because for trace detection scenarios the matrix component content is higher than the sample to be measured, the matrix components are not fully consumed, and the sample to be measured has been consumed.
It was found that during the whole ionization phase of the sample to be measured, the environmental species are present in all spectra, the sample species do not appear in the first phase, the sample species have a rapid rising and falling trend in the second phase and are significantly reduced or fall to zero in the third phase, the matrix composition starts to appear in the second phase and does not significantly decrease in the third phase. Therefore, the invention can acquire the spectrum peak intensity change curve under the correspondence of each mass-to-charge ratio, thereby judging which mass-to-charge ratio is the mass-to-charge ratio of the sample to be detected, and further determining the sample type. In the above steps, the mass spectrogram is converted into a two-dimensional array with mass-to-charge ratio corresponding to the peak intensity of the spectrum by a preset signal-to-noise ratio, which is used for generating a subsequent peak intensity variation curve graph so as to facilitate the determination of the subsequent sample types.
In order to accurately measure the ionization process of a sample to be measured, the mass spectrogram collected by the method comprises at least one spectrogram in a first stage, a plurality of spectrograms in a second stage and a spectrogram in a third stage. In this example, fig. 2, 8 spectra were continuously acquired in three stages, and a total of 5 different ion peaks (mass-to-charge ratios) were detected, corresponding to 5 different components, respectively. The first and second spectrograms are spectrograms of the first stage, the third, fourth, fifth, sixth and seventh spectrograms are spectrograms of the second stage, and the eighth spectrogram is spectrogram of the third stage, so that the spectral peak intensity change curve of each component can be determined through the spectrograms.
Referring to fig. 1, which corresponds to the fourth spectrum in fig. 2, the horizontal axis represents mass-to-charge ratio (m/z), the vertical axis represents peak intensity (signal intensity/mV), and the 4 th acquisition in the whole sampling process is shown. And selecting ion peaks with a signal to noise ratio of more than 3 times in the spectrogram, and detecting 5 substances, namely a substance A, a substance B, a substance C, a substance D and a substance E. Wherein the mass to charge ratio of the substance A is 100, and the intensity is 9.9mV; mass to charge ratio 114, intensity 6.1mV of substance B; mass to charge ratio 224 of substance C, intensity 20.8mV, mass to charge ratio 304 of substance D, intensity 33.0mV, mass to charge ratio 339 of substance E, intensity 8.1mV. A two-dimensional array of spectral peaks can be established with the mass-to-charge ratio as the horizontal axis and the signal strength as the vertical axis, as the coordinate point of the 4 th scan in fig. 2.
The invention can combine the two-dimensional arrays to obtain a 'mass-to-charge ratio-spectrum peak intensity' change curve, thereby determining the corresponding spectrum peak intensity change curve of the sample to be measured and further determining the mass-to-charge ratio and sample type of the sample to be measured.
Specifically, combining the converted multiple two-dimensional arrays into a spectrum peak intensity variation graph includes:
ordering the two-dimensional arrays according to the ionization process of the sample to be tested;
establishing a two-dimensional coordinate system, wherein the abscissa of the two-dimensional coordinate system is the progress sequence of the two-dimensional array, and the ordinate is the spectrum peak intensity;
determining coordinate points corresponding to the spectrum peak intensities in each two-dimensional array from a two-dimensional coordinate system;
and connecting coordinate points under the same mass-to-charge ratio, and taking the connected two-dimensional coordinate system as a spectrum peak intensity change curve chart.
Please refer to fig. 2, which is a schematic diagram of a graph of a peak intensity variation in the present invention, wherein the abscissa indicates the scan times (i.e. the ionization process sequence of the sample to be measured, 1 indicates the first scan, 2 indicates the second scan … … scan sequence according to the ionization process of the sample to be measured, so the process sequence of the sample to be measured, i.e. the scan times of the sample to be measured), and the ordinate indicates the peak intensity. For each component, a spectrum peak intensity exists in each two-dimensional array, so each component can determine a coordinate point corresponding to the spectrum peak intensity in a two-dimensional coordinate system, then the coordinate points under the same component (namely in the same mass-to-charge ratio) are connected, a spectrum peak intensity change curve corresponding to each mass-to-charge ratio can be obtained, and meanwhile, the connected two-dimensional coordinate system is the spectrum peak intensity change curve. As shown in fig. 2, the curve a is the peak intensity change curve of the substance a, the curve B is the peak intensity change curve … … of the substance B, and after obtaining the peak intensity change curves corresponding to the mass-to-charge ratios, the peak intensity change curve of the sample to be measured can be determined according to the change condition of the sample to be measured in the ionization process, and thus the mass-to-charge ratio to be measured of the sample to be measured and the sample type of the sample to be measured can be determined.
Here, the method for obtaining the undetermined mass-to-charge ratio meeting the preset change condition from the spectrum peak intensity change curve graph comprises the following steps:
acquiring a spectral peak intensity change curve corresponding to each mass-to-charge ratio from the spectral peak intensity change curve;
judging whether the spectrum peak intensity change curve meets a preset change condition or not;
if yes, taking the mass-to-charge ratio corresponding to the spectrum peak intensity change curve as the mass-to-charge ratio to be determined.
Wherein, preset change conditions are: the change rate between the intensities of the spectrum peaks corresponding to two adjacent coordinate points on the spectrum peak intensity change curve exceeds 100% of the intensity of the smaller spectrum peak.
Referring to fig. 2, the a curve, the B curve, the C curve, the D curve, and the E curve are respectively spectral peak intensity variation curves corresponding to the mass-to-charge ratios, and for the a curve, the B curve, the C curve, and the E curve, which do not have the preset variation conditions of the three stages, the variation rate between the spectral peak intensities corresponding to two adjacent coordinate points is not more than 100% of the smaller spectral peak intensity, so that the sample to be measured is not an environmental substance or matrix component. The D curve has obvious changes at the positions of 2 and 3 scanning times and at the positions of 5 and 6 scanning times, and accords with the preset change conditions, so that the D curve can be determined to be the spectrum peak intensity change curve of the sample to be detected, then the mass-to-charge ratio corresponding to the D curve can be determined to be 304 according to the two-dimensional array of FIG. 1, and the sample type can be determined according to the comparison relation after the mass-to-charge ratio is taken as the to-be-determined mass-to-charge ratio.
It should be noted that, the above-mentioned preset change condition is a preferred embodiment of the present invention determined in a large number of experiments, but the present invention is not limited to the above-mentioned embodiment, and according to the change trend of the sample to be measured in the ionization process, it is also possible to identify that the spectral peak intensity change curve which has risen from zero and finally returns to zero is the spectral peak intensity change curve of the sample to be measured. In fig. 2, the curve a, the curve B, the curve C and the curve E do not satisfy the conditions of rising from zero and finally returning to zero, and the curve D satisfies the above conditions, so that the curve D is determined to be the spectrum peak intensity variation curve of the sample to be measured, and is completely consistent with the result of the preset variation condition test.
After determining the pending mass-to-charge ratio, a sample type is determined according to the pending mass-to-charge ratio, comprising the steps of: presetting a comparison relation between a mass-to-charge ratio and a sample type;
substituting the undetermined mass-to-charge ratio into a control relation, and determining the sample type corresponding to the undetermined mass-to-charge ratio.
The comparison relation can be directly recorded from common substances, for example, the characteristic ion peak (mass-to-charge ratio) of cocaine is 304; the secondary ion peaks are 182 and 150. According to the invention, a mass spectrometer produced by Shenzhen to Qin instruments limited company can be adopted, which establishes characteristic ion peaks (mass-to-charge ratios) of more than 200 common drugs, and can meet the identification of the common drugs.
Further, after determining the sample type of the sample to be tested, the method further comprises a step of verifying the sample type, wherein the step of verifying comprises the following steps:
resampling from a sample to be detected, isolating parent ions corresponding to the mass-to-charge ratio to be detected, and carrying out matching judgment on the parent ions through fragmentation scanning;
after the sub-ions are judged to be complete, the verification of the sample type is completed.
The steps are further confirmed, and after resampling, the secondary mass spectrogram is separated, cracked and scanned, so that the sub-ions can be accurately matched.
Referring to fig. 3, the overall qualitative analysis flow of the present invention is:
1. collecting spectrograms before and after ionization of a sample to be detected, wherein the spectrograms at least comprise a first stage, a plurality of second stages and a third stage;
2. taking an ion peak on a preset signal-to-noise ratio, converting the spectrogram into a two-dimensional array with mass-to-charge ratio corresponding to the intensity of the spectrum peak, sequencing according to a scanning sequence (namely the ionization process sequence of the sample to be detected), and merging into a spectrum peak intensity change graph;
3. finding a spectral peak intensity change curve which accords with a preset change condition in the spectral peak intensity change curve, and determining an ion peak (mass-to-charge ratio) corresponding to the spectral peak intensity change curve;
4. comparing the obtained ion peak (mass-to-charge ratio) with a spectrum library (comparison relation), and primarily judging the sample type of the sample to be detected;
5. ending the rapid identification and giving an identification result;
6. and when further confirmation is needed, sampling again, isolating parent ions of the suspected sample to be tested, and carrying out matching judgment on the parent ions through fragmentation scanning to accurately determine the sample type of the sample to be tested.
Wherein the preset signal-to-noise ratio is preferably not less than three times the signal-to-noise ratio.
In the invention, the type of the mass spectrometer is not limited, and as an example, a small ion trap mass spectrometer produced by Shenzhen to Qin instruments, inc. can be used as the mass spectrometer, and the technical indexes are as follows:
the mass range is as follows: 50 to 500a.m.u
Detection limit: grade 1ng
Dynamic range: 1 ng-1000 ng (3 orders of magnitude)
Resolution ratio: 0.3a.m.u
Working mode: full scan mode, sub-ion scan mode
1 full scan cycle 1.5 seconds.
In the present invention, the ion source is not limited, and as an example, the ion source may be selected from thermal desorption corona discharge ion sources manufactured by Shenzhen to Qin instruments, inc.
Furthermore, the invention also provides a mass spectrometer which adopts the mass spectrometry qualitative analysis method.
Further, the mass spectrometer includes:
an ionization module for ionizing a sample to be measured;
a sampling module for collecting the peak intensities at each mass-to-charge ratio in the mass spectrometer;
the main control module is used for generating a two-dimensional array and a spectrum peak intensity variation spectrogram according to the spectrum peak intensity sampled by the sampling module and acquiring the mass-to-charge ratio to determine the sample type.
Compared with the prior art, the method can eliminate the interference of environmental background and matrix background, only identifies the spectral peaks meeting the characteristics of the ion peaks of the sample to be detected, improves the identification efficiency, and particularly reduces the number of the spectral peaks under the conditions of complex background and complex matrix, can obviously reduce the resource consumption and the identification time, and can realize quick qualitative analysis by using a low-calculation CPU.
The foregoing description of the preferred embodiments of the invention is not intended to be limiting, but rather is intended to cover all modifications, equivalents, and alternatives falling within the spirit and principles of the invention.

Claims (10)

1. A qualitative analysis method of mass spectrometry, comprising:
collecting a plurality of mass spectrograms before and after ionization of a sample to be detected;
converting the mass spectrogram into a two-dimensional array with mass-to-charge ratio corresponding to the spectrum peak intensity by a preset signal-to-noise ratio, and combining the converted multiple groups of two-dimensional arrays into a spectrum peak intensity change graph;
acquiring undetermined mass-to-charge ratio meeting preset change conditions from the spectrum peak intensity change curve graph;
and determining the sample type of the sample to be detected according to the mass-to-charge ratio to be determined.
2. The method of qualitative analysis according to claim 1, wherein combining the converted sets of two-dimensional arrays into a spectral peak intensity variation graph comprises:
sequencing the two-dimensional array according to the ionization process of the sample to be tested;
establishing a two-dimensional coordinate system, wherein the abscissa of the two-dimensional coordinate system is the progress sequence of the two-dimensional array, and the ordinate is the spectrum peak intensity;
determining coordinate points corresponding to the spectral peak intensities in each two-dimensional array from the two-dimensional coordinate system;
and connecting all the coordinate points under the same mass-to-charge ratio, and taking the connected two-dimensional coordinate system as the spectrum peak intensity change curve chart.
3. The qualitative analysis method according to claim 2, wherein obtaining a pending mass-to-charge ratio satisfying a preset variation condition from the spectral peak intensity variation graph comprises:
acquiring a spectral peak intensity change curve corresponding to each mass-to-charge ratio from the spectral peak intensity change curve;
judging whether the spectrum peak intensity change curve meets the preset change condition or not;
and if so, taking the mass-to-charge ratio corresponding to the spectral peak intensity change curve as the undetermined mass-to-charge ratio.
4. A qualitative analysis method according to claim 3, wherein the predetermined variation conditions are: the change rate between the intensities of the two adjacent coordinate points corresponding to the peak intensity on the peak intensity change curve exceeds 100% of the intensity of the smaller peak.
5. The mass spectrometry qualitative analysis method according to claim 1, wherein determining the sample type of the sample to be measured according to the mass-to-charge ratio comprises:
presetting a comparison relation between a mass-to-charge ratio and a sample type;
substituting the undetermined mass-to-charge ratio into the control relation, and determining the sample type corresponding to the undetermined mass-to-charge ratio.
6. The qualitative analysis method according to claim 1, further comprising a verification step of the sample type after determining the sample type of the sample to be measured, the verification step comprising:
resampling from the sample to be detected, isolating parent ions corresponding to the mass-to-charge ratio to be detected, and carrying out matching judgment on the parent ions through fragmentation scanning;
after the sub-ions are judged to be complete, verification of the sample species is completed.
7. The method of mass spectrometry qualitative analysis according to claim 1, wherein the ionization of the sample to be measured comprises:
the first stage, the sample to be detected is not ionized yet;
a second stage, wherein the sample to be detected is in an ionization stage;
a third stage, wherein the sample to be detected is completely ionized;
the mass spectrogram at least comprises a spectrogram in the first stage, a plurality of spectrograms in the second stage and a spectrogram in the third stage.
8. The method of qualitative analysis according to claim 1, wherein the predetermined signal to noise ratio is not less than three times the signal to noise ratio.
9. A mass spectrometer employing a mass spectrometry qualitative analysis method according to any one of claims 1 to 8.
10. The mass spectrometer of claim 9, in which the mass spectrometer comprises:
an ionization module for ionizing a sample to be measured;
a sampling module for acquiring spectral peak intensities at respective mass-to-charge ratios in the mass spectrometer;
the main control module is used for generating a two-dimensional array and a spectrum peak intensity change curve chart according to the spectrum peak intensity sampled by the sampling module and acquiring a to-be-determined mass-to-charge ratio to determine the type of the sample.
CN202310440522.2A 2023-04-23 2023-04-23 Mass spectrometry qualitative analysis method and mass spectrometer Pending CN116519835A (en)

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