JP2015081908A - Analysis method - Google Patents

Abstract

PROBLEM TO BE SOLVED: To provide a peak analysis method for obtaining a feature quantity included in three-dimensional spectrum data obtained by a sensor.SOLUTION: Two-dimensional peak geometry is obtained from three-dimensional spectrum data, and derived factors of peaks are estimated from peak trends included in the two-dimensional peak geometry to obtain a feature quantity. In this case, temporary identifiers are given to a plurality of peaks arrayed in a first direction of the peak geometry, and a working function which connects a plurality of peaks arrayed in a second direction of the peak geometry is generated, and a value obtained by connecting the plurality of peaks arrayed in the second direction by the working function on the basis of the temporary identifiers is obtained while interchanging the plurality of peaks arrayed in the first direction, and temporary identifiers of peaks connected by the working function are changed to a common identifier if the obtained value of the working function is within a prescribed range.

Description

  The present invention relates to a method for obtaining a feature amount included in spectrum data such as data including a waveform component of a chemical substance.

  As a technique for detecting and analyzing chemical substances with high sensitivity, there is a device called a field asymmetric ion mobility spectrometer (FAIMS) in recent years. In this device, the change in mobility of ionized chemical substances is detected by a finely configured filter by changing the DC voltage and AC voltage applied to the sensor, and the difference in the detection results relates to the chemical substances. Output data.

  Patent Document 1 describes an ion mobility spectrometer having an ion filter in the shape of at least one ion channel having a plurality of electrodes. In this ion mobility spectrometer, the filler can selectively introduce ionic species by the time-varying potential applied to the conductive layer. The potential has a driving electric field component and a transverse electric field component, and in a preferred embodiment, each of the electrodes is responsible for generating both the driving electric field and the transverse electric field components. The device can be used without drift gas flow. Furthermore, Patent Document 1 describes a microfabrication technique for manufacturing a microscale spectrometer which is a variety of uses of the spectrometer.

  Patent Document 2 discloses a system having a unit for analyzing a sample. The analyzing unit is a two-dimensional data set included in the measurement data obtained by supplying the sample to an ion mobility sensor that measures the ion intensity of the ionized chemical passing through an electric field controlled by at least two parameters. A functional unit for detecting a peak present in a two-dimensional representation indicating the ion intensity when the first parameter is changed and other parameters are fixed, and the detected peak and the other two-dimensional It has a functional unit that classifies the detected peaks based on continuity and extinction with the peaks present in the representation, and a functional unit that estimates the chemical substances contained in the sample based on the classified peaks.

Special table 2008-508893 International Publication No. WO2012 / 056709

  By the ion mobility sensor, two-dimensional (three-dimensional) peaks are obtained for each of positive ions and negative ions. These peaks have a Gaussian distribution because they include the effects of collisions between ions and molecules in the air, and also include various easy false peaks (undesired peaks, spurious, spurious). Therefore, it is desired to separate the target peak from the spectral data obtained from the sensor, excluding the influence of spurious.

One embodiment of the present invention is a method including obtaining a feature amount included in three-dimensional spectrum data obtained by a sensor. Obtaining the feature value includes the following steps.
Obtaining a two-dimensional peak arrangement from 1.3-dimensional spectrum data.
2. Estimate peak derivation factors from peak trends contained in a two-dimensional peak array, and obtain feature values.

Estimating the peak derivation factor further includes the following steps.
A temporary identifier is attached to a plurality of peaks arranged in the first direction in the peak arrangement.
Generate a working function that connects a plurality of peaks arranged in the second direction in the peak array.
A value obtained by connecting a plurality of peaks arranged in the second direction by the working function based on the temporary identifier is obtained by replacing a plurality of peaks arranged in the first direction, and the value of the obtained working function is within a predetermined range. If so, change the temporary identifier of the peak connected by the working function to a common identifier.
• Estimate peak derivation factors from peak trends with common identifiers.

The block diagram showing a chemical substance analysis system. The block diagram which shows the structure of OLP. The figure which shows the example of the measurement data of a FAIMS apparatus. The flowchart which shows the outline | summary of the analysis method (analysis process). The flowchart which shows the outline | summary of the process which analyzes a peak. The flowchart which shows the process which calculates a cost function. (A) shows a Pk table before correction, (b) shows an outline of curve fitting, (c) shows a Pk table after correction, and (d) shows an outline of curve fitting with a peak after correction.

  In the following, an apparatus that includes FAIMS, which is one of ion mobility sensors, as a sensor will be described in more detail. In FAIMS (Field Asymmetric Ion Mobility Spectrometry), an ionic current that changes in accordance with two variables of Vd voltage (Dispersion Voltage, electric field voltage (Vd), AC) and Vc voltage (Compensation Voltage, compensation voltage, DC) is detected. It is possible. Since the detected ion current waveform (spectrum data, spectroscopic data) SD includes a chemical substance-specific waveform, it is possible to identify the chemical substance. The obtained data SD is three-dimensional data including the value of the ion current. In addition, when the chemical substance has a fixed Vd voltage, for example, by changing the Vc voltage, the ion current value forms a peak due to the characteristic of the ion mobility of the chemical substance to be measured. There can be more than one.

  Data SD obtained by FAIMS (FAIMS device, FAIMS sensor) includes an ion current including a peak (waveform) using two-dimensional data as a parameter, and is three-dimensional data as a whole. Further, the data SD obtained from one chemical substance also includes a plurality of peaks. For this reason, as with other analyzers such as gas chromatography, it is necessary to master analysis techniques, and it is difficult to simply draw conclusions from the analysis results.

  In addition, in FAIMS, measurement is often performed in an environment where normal air exists, and other unexpected chemical substances may be mixed. In this case, due to the influence of other chemical substances present in the mixture, the characteristics that the target chemical substance should originally show cannot be obtained, and the measurement result may be erroneously determined. In addition to the mixing of other chemical substances, other environmental conditions such as temperature, humidity, atmospheric pressure, and flow rate are unavoidable. Furthermore, since there are noises of various factors, false peaks (sprials) are also included.

  In the following, the present invention will be described using two-dimensional data SD or multidimensional data SD obtained from FAIMS as a typical example of spectrum data obtained from a sensor. The data SD includes the characteristics of ion current. One of the characteristics is a peak included in the data SD, and the peak can be identified from a correlation between neighboring data of a certain dimension parameter. One of the common factors (derivative factors) that derive a particular peak among those peaks can be assumed to be a particular group of chemicals.

  Correct the effects of any grouped chemicals, specifically the sensor used to detect the measured value of ion mobility, and do not rely on sensors such as temperature and humidity. By correcting the influence of environmental conditions and the like, there is a possibility that these influences can be eliminated, and there is a possibility that characteristics inherent to a specific chemical substance can be found.

  Specifically, for a specific Vd voltage, the correlation between the peak of the ionic current that appears when the Vc voltage is changed and the peak of the neighboring Vd voltage is investigated, and they are derived from the same chemical substance. The peaks appearing in the measurement results can be grouped for each chemical substance to be derived. The correlation between the peaks of neighboring ion currents is determined in consideration of not only the location where the peak appears, the peak width and the peak value, but also the theoretical characteristics of the ionized substance. Furthermore, with reference to the ionization energy value of the substance present in the measurement system, the part depending on the characteristic of the FAIMS sensor used for the measurement is corrected from the characteristic (measured value) of the measured chemical substance. To obtain the correct ion current value.

  Furthermore, the influence of environmental conditions such as temperature, humidity, pressure, and flow rate that do not depend on the characteristics of the FAIMS sensor is corrected to calculate a more accurate ion current value. Thereby, identification (identification) of the target chemical substance can be performed with higher accuracy. In addition, the reference data that is referred to when specifying the chemical substance to be measured is also compensated for the same environmental conditions as the measurement target, and if the measurement result is reliable, part or all of the result is obtained. The reference data is updated by replacing part or all of the reference data.

  FIG. 1 is a block diagram showing a system that analyzes and analyzes a chemical substance and outputs a result. The system 1 is typically realized as a system 1 centered on a notebook personal computer 10. A personal computer (PC) 10 includes a CPU 11, an appropriate memory 12, a storage 13 such as a hard disk, a local input / output interface 14 that provides a user interface, and, for example, a wireless LAN 15 and a wired LAN 16 via a lower world (external ), A communication interface (transceiver) 17 for exchanging data with a device, and a bus system 18 for connecting them. An input device such as a keyboard 21, an image output device such as a liquid crystal display 22, an acoustic output device such as a speaker 23, and a device for acquiring acoustic information such as a microphone 24 are connected to the local input / output interface 14. ing. The system 1 may include these input / output devices or may be provided with an interface for connecting the input / output devices.

  The bus 18 is further connected to a device (odor processor, OLP, OLfunction processor) 40 including an analysis function of measurement data obtained from the sensor 61. The OLP 40 can be provided as one integrated device (semiconductor chip) or a plurality of integrated chips (chip set).

  The PC 10 further includes a sensor controller device 50. The sensor controller device 50 is controlled by the OLP 40 and functions to supply various data to the OLP 40. The sensor controller device 50 is connected to various sensors, and includes a sensor interface 51 for acquiring (sampling) data, and a sensor driver / controller unit (SDCU) 52 that can change measurement conditions of several sensors. I have.

  A typical sensor 61 is a sensor that detects a substance (chemical substance) in the air, and an asymmetric field ion mobility spectrometer (FAIMS) or a differential electric mobility spectrometer (DMS) is known. This type of spectrometer (sensor, hereinafter collectively referred to as DMS) inputs an ionized fluid sample (eg, gas, liquid or vapor) into an asymmetric electric field that changes from high pressure to low pressure, and ion field mobility. Output the result of filtering them based on. The measurement conditions of the DMS 61 are controlled by the SDCU 52.

  An example of the DMS 61 is an ion mobility analyzer described in International Publication WO2006 / 013396 or International Publication WO2006 / 013890. These are monolithic or micromachine type compact mass spectrometers, which are sufficiently portable. The sensor interface 51 is further connected to a plurality of sensor groups (environment information sensor groups) 70 for measuring environmental information (environmental conditions) such as temperature and humidity. The sensor group 70 for measuring environmental conditions includes a temperature sensor 71, a humidity sensor 72, a pressure sensor 73, and an air flow sensor 74. Further, the sensor interface 51 includes a function for controlling the air pump 75. The air pump 75 is not an essential configuration. The air pump 75 can forcibly supply outside air to the sensor group 70 for measuring the environmental conditions and / or the DMS 61 which is an odor sensor according to application requirements, external conditions, and the like. 62 is a port for sending a gas containing a chemical substance to the odor sensor DMS 61, and sends the chemical substance to the odor sensor 61 alone or with the help of an air pump 75 depending on the situation of the lower world.

  The smallest unit of the system including the OLP 40 is the device (integrated circuit chip) 40 itself. The system including the OLP 40 may be the PC 10, and further, a water quality testing apparatus equipped with the OLP 40, a narcotic detection apparatus capable of detecting minute narcotic substances, and a health monitor apparatus for examining a diseased state from a patient's breath. It may be.

  The OLP 40 is a device or apparatus that has an analysis function and can detect (analyze) a chemical substance that causes an odor (odor, fragrance, odor) of the outside air or surrounding air in real time. Scent information plays an important role in many health and safety applications. The OLP 40 makes it possible to mount a function (odor sense function) for outputting odor information on a portable home appliance or the PC 10.

  Odor factors are chemical substances such as compounds and gases contained in the surrounding air. In the following, the chemical substance includes compounds, molecules and elements, and includes not only components or compositions but also products. These odor factors can be detected by sensors such as quartz sensors (QCM, Quartz Crystal Microbalance), electrochemical sensors, SAW (Surface Acoustic Wave) devices, optical sensors, gas chromatography and mass spectrometers. These sensors can detect a quantity (physical quantity) that changes (fluctuates) due to the presence of a chemical substance. Many of these sensors are bulky and complex and are not easy to use for everyday applications. In addition, some of these sensors have limitations such as being sensitive to only a small amount of gas or other specific chemicals, and sensitivity changing with temperature and humidity.

  In recent years, as described above, analyzers that are compact and portable and can detect odor factors have been studied. Analytical devices using ion mobility (Ion Mobility) and optics (infrared, NMR) can provide small sensors combined on a single chip for a wide variety of applications such as home health and safety management. May be usable.

  These analyzers (sensors) are more versatile than sensors that are sensitive to specific components (chemical substances), and within the range that can be analyzed, the presence and intensity (concentration) of almost all components are the same. It can be detected with accuracy. However, the analyzer outputs a large amount of data that suggests the presence of a chemical substance. For this reason, if the CPU 11 of the PC 10 tries to process the sensor output data, if the CPU 11 does not have an excessive processing capacity, it may not be possible to implement other applications in order to achieve the sense of smell, or the processing capacity may be significantly limited. There is sex. The OLP 40 can provide a solution for such inconvenience. That is, not only the system 1 based on the PC 10 as shown in FIG. 1, but by mounting the OLP 40 made into one chip, extremely handy electronic terminals such as home appliances and mobile phones, home security devices, etc. In addition, an odor sense function can be economically installed. The sensor is not limited to the ion mobility sensor, and may be any type that outputs spectrum data as described above.

  By using a MEMS sensor, such as the field asymmetric waveform Ion Mobility Spectrometry (FAIMS) or DIMS (Differential Ion Mobility Spectrometry) described above, together with the OLP 40, an expensive CPU or DSP is not required and a large mechanical It is possible to provide a low-cost system 1 that can record and recognize an odor without the need for complex parts and the need for complicated control circuits and analysis circuits.

  FIG. 2 shows the function of the OLP 40 in a block diagram. The OLP 40 receives the data SD from the sensor 61 via the sensor controller device 50 and the peripheral interface PI including environmental information such as temperature and humidity, and the measurement of the sensor 61 via the sensor controller device 50. It includes a conditioner 42 that controls the conditions, and a search unit (analysis unit) 40s that analyzes (analyzes) the obtained data and information to find a feature quantity and provides a measurement object (content). In addition to the information obtained through the sensor controller device 50, the peripheral information PI includes application information obtained from the CPU 11, acoustic information obtained from the microphone 24, image information obtained from a camera (not shown), and obtained from GPS. Location information can be included. The contents provided by the search unit 40s are various such as contents including chemical substance information as context information, contents related to the context information, contents assumed from the context information.

  Content (information) related to chemical substances includes the name and properties of the chemical substance itself. Content (information) related to chemical substances includes the name, properties, attributes, etc. of the products containing the chemical substances. The content (information) assumed from a chemical substance includes events that cause the chemical substance directly or indirectly, events that cause the chemical substance directly or indirectly, and the like. For example, various biological, physical, chemical, and social phenomena such as bombs, terrorism, fire, other disasters or threats, various diseases, disabilities, breeding conditions, weather, etc. It is. The search unit 40s may have contents including or related to the context information in a database, and may select from contents supplied on the network using the function of the PC 10.

  The search unit 40s of the OLP 40 processes the spectrum data ASD and peripheral information PI obtained via the input interface 41 to extract feature points (features), a plurality of context information Cx, and a plurality of context information Cx. The database 44 includes a plurality of stocked data (spectrum data) SSDs (in this example, feature amounts of the respective data) ranked for the context information Cx. The analysis unit 43 includes a unit 43a for obtaining a peak arrangement, a unit 43b for obtaining from a derived factor from a peak trend, and a unit 43c for obtaining a feature value from the derived factor. The unit 43b for obtaining a derivation factor includes a unit 43d that obtains an optimum peak trend by assigning a temporary identifier (temporary PkId) to the peak and calculating a working function, and a unit 43e that obtains a derivation factor from the peak trend.

  The database 44 may further include peripheral information PI each ranked for the context information Cx. The peripheral information PI may be a part of the environmental conditions included in the peripheral information PI such as temperature and humidity, or may include all of them.

  Part or all of the database 44 may be stored in the storage 13. The OLP 40 further displays the context information so that the collation unit 45 for calculating the score Sc of the stocked spectrum data SSD with respect to the obtained spectrum data ASD and the overall evaluation Rs including the score Sc and the rank are displayed in descending order. And an output unit 46 that outputs the content CC including or associated with Cx. The output unit 46 displays the titles of the content CC on the display 22 via the CPU 11 in the order determined above, not the content CC itself. The user (client) includes a function (functional unit) 46 a that selects a desired title from the titles Td displayed on the display 22 and displays the content CC on the display 22. In this example, the title Td displayed on the display 22 corresponds to data for outputting the content CC in the order of high evaluation.

  That is, the output unit 46 stores the content CC associated with the highly ranked context information Cx for the stock spectrum data SSD (hereinafter referred to as golden data) having a high score calculated by the matching unit 45. The first unit (functional unit) 46a that outputs the output data Td to be selected by the client in descending order of the overall evaluation Rs including the calculated score and rank is included. Furthermore, the output unit 46 displays the titles side by side so that the content CC associated with the context information Cx is selected by the client in descending order of the overall evaluation Rs including the rank for the environmental condition included in the peripheral information PI. The second unit (functional unit) 46b for generating the data (output data) Td to be processed may be included.

  The OLP 40 obtains information on the content CC selected from the content CC output from the output unit 46 (in the title Td of the content CC), and the selected spectrum data ASD is selected from the monitoring unit 47. An update unit 48 that ranks the context information Cx included in the content CC and adds it to the database 44.

  The database 44 further includes a feature amount CAv of the stocked spectrum data SSD. In the following, the feature amount CAv may be referred to as golden data. The collation unit 45 includes a function (functional unit) 45a that calculates a score Sc based on the feature amount of the obtained spectrum data ASD and the feature amount CAv included in the stocked spectrum data SSD. This calculating function 45a includes a horizontal ranking function that ranks feature amounts included in the obtained spectrum data ASD and calculates a score Sc from the feature amount having a higher rank.

  The collation unit 45 includes a function (functional unit) 45b for correcting at least one of the feature quantity of the obtained spectrum data ASD and the feature quantity of the stocked spectrum data SSD with the peripheral information PI, and the stock spectrum data SSD. And a function (functional unit) 45c for selecting spectrum data to be verified based on the peripheral information PI.

  FIG. 3 shows an example of typical FAIMS output data (measurement data) ASD of a chemical substance. The data ASD is spectrum data (spectroscopic data) obtained as the value of the ion current when the Vc voltage is changed while changing the Vd voltage stepwise. In FIG. 3, the Vc voltage and the ion current with respect to the first fixed Vd voltage are shown in the innermost line of the three-dimensional display. Thereafter, the same measurement is performed while gradually increasing the Vd voltage, and an output is gradually obtained from the back of the three-dimensional display toward the front. In this example, it can be seen that at least three peaks appear for a specific Vd voltage.

  In the FAIMS sensor 61, an AC voltage value such as an alternating current or a pulse that changes cyclically at an appropriate duty cycle (for example, about 30%) at a Vd voltage (Dispersion Voltage, a frequency of about MHz, for example, a frequency of about 1 to 20 MHz). ) And a Vc voltage (Compensation Voltage, DC voltage value), it is possible to identify a chemical substance by detecting an ionic current that changes according to two variables. For example, a two-dimensional spectrum of the ion current can be obtained by changing the compensation voltage Vc with respect to a constant electric field voltage Vd. Furthermore, a three-dimensional spectrum can be obtained by changing the electric field voltage Vd. The electric field voltage Vd changes, for example, in a range from about 1,000 V / cm to about 30,000 V / cm, or more. The two-dimensional data may be acquired by changing the electric field voltage Vd with respect to the constant compensation voltage Vc, and the three-dimensional data may be acquired by changing the compensation voltage Vc. In either case, the parameters (the electric field voltage Vd and the compensation voltage Vc) for obtaining the ion current are two-dimensional spectrum data SD.

The chemical substance may form a plurality of peaks depending on its characteristics, for example, when the electric field voltage Vd is fixed. For example, in the case of a chemical substance (Dimethyl-Sulfoxide, (CH ₃ ) ₂ SO), when the Vc voltage is changed with respect to a specific Vd voltage, there are three peaks in the ionic current due to the ion mobility characteristics of the chemical substance. Is obtained.

  FIG. 4 is a flowchart mainly showing the analysis processing performed by the analysis unit 43 of the processor (OLP) 40. These processes can be provided as a program (program product) running on a computer, can be provided by being recorded on an appropriate recording medium, and can also be provided via a computer network such as the Internet. It is. Further, instead of performing all of the processing by the processor 40, it is also possible to analyze by distributing and sharing the processing by a plurality of terminals and servers via a network.

  In step 100, measurement data ADS of DMS (FAIMS) 62 is obtained. The measurement data SD is three-dimensional spectrum data of each of positive ions and negative ions, and will be described below based on the data of positive ions. In step 110, a peak is separated from the measurement data SD to generate a two-dimensional peak table (Pk table). The Pk table includes information for specifying a peak here, such as a peak position, a peak height, and a peak width. For peak separation, methods such as Gaussian fitting and B-spline fitting can be used.

  More specifically, the base line characteristic is approximated by a straight line or a polynomial, and curve fitting is performed using a Gaussian characteristic, a Lorentz characteristic or the like to find a peak. Performs smoothing filter processing on the measured value of ion current, performs baseline correction processing in order from the highest peak of each detected / identified peak, and further performs peak fitting processing by methods such as Gaussian characteristics and spline approximation I do. By these processes, even when a plurality of peaks are overlapped, the peaks can be separated. Unique numbers are assigned to a plurality of peaks, and the characteristics of the peaks (characteristics such as peak position, peak value, peak width) are obtained.

  In step 120, the trend of the peaks listed in the Pk table is determined to estimate the derivation factor of each peak, and feature quantities are extracted based on the peak height and the like. The measurement target of FAIMS 61 is specified from the feature amount extracted in step 130 and provided by information such as content.

  FIG. 5 shows the process of extracting feature amounts in more detail. In step 201, the Pk table is read. The Pk table is a two-dimensional table in which the Vc voltage (compensation voltage) is the first direction and the Vd voltage (electric field voltage) is the second direction. For each measured Vd voltage, the peak position (peak Vc voltage) ), Peak height, peak width, and other peak characteristic values.

  In step 202, a temporary identifier (identification information, PkId) is assigned to each Vd peak in the Pk table. The method of assigning the temporary PkId may be the order of the Vc values, may be the most probable order, or may be random.

  In step 203, the cost function CF is initialized. An example of the CF is a function for fitting including a peak position, a peak height, and the like, and may be a function for obtaining an error when fitting by a least square method using a polynomial. Instead of the least square method, a robust fitting method such as bi-weighting may be used.

  In step 204, a peak having the same temporary PkId is fitted using CF in the Vd direction, and its value is obtained. Further, by replacing peaks with different temporary PkIds in the Vc direction, the CF value is obtained, the temporary PkId is updated so that the CF value becomes a predetermined range, for example, the smallest, and the temporary PkIds connected by the CF are shared. Update to PkId.

In step 204, the peak trend obtained by minimizing the CF value is checked against the rule. An example of the rule is a theoretical rule regarding the peak characteristics of a reactive ion (Reactant Ion) such as water that appears at the stage of ionization and the ionized sample (Product Ion). These theoretical rules are detailed in, for example, “GAEiceman, Z. Karpas, Ion Mobility Spectrometry, CRC Publishing”, “Alexandre A, Shvartsburg, Differential Ion Mobility Spectrometry, CRC Publishing”, etc. The details are not described here, but will be briefly described below. Ordinary air contains nitrogen (N ₂ ), oxygen (O ₂ ), and water (H ₂ O), but a minute chemical substance (tentatively referred to as M) is mixed therewith and further ionized. The composition generally changes as follows:
^{_{H + (H 2 O) 3}} + M + N 2 ⇔MH + (H 2 O) 2 + N 2 + H 2 O⇔M 2 H + (H 2 O) 1 + N 2 + H 2 O

  The above formula represents the transition of ionized molecules, but does not show the amount of the components. The first term represents the reactant ion, the next term represents the monomer, and the last term represents the dimer. First, ions are easy to associate with moisture and combine with three water molecules to form water ions. When the electric field strength is increased in this state, one water molecule is replaced by the chemical substance M, and an ion composed of one M molecule and two water molecules, called a monomer, is formed. When the electric field is further increased, ions consisting of two M molecules and one water molecule, called dimmers, are formed. In this case, the reactant is water.

  If the obtained peak trend is not unreasonable by comparing with the rule, the temporary PkId obtained in step 207 is fixed, and the peak trend is examined in step 208 to estimate the peak derivation factor, typically the chemical component. To do. If the peak derivation factor is estimated, in step 209, the characteristic amount of the spectral data SD to be analyzed is determined from the peak height, width, etc., and output.

  On the other hand, if the obtained peak trend is unreasonable, in step 206, the weight coefficient of the peak discarded as spurious in step 204 is changed to change to a situation in which it is difficult to discard as spurious, and step 204 is repeated.

  FIG. 6 shows in more detail the step 204 of calculating the CF using the temporary PkId. FIG. 7 shows an example of a Pk table (Pk position table) 80 and an example in which a temporary PkId included in the Pk table 80 is connected by a CF.

  In step 210, the CF connected with each PkId is calculated using the temporary PkId, and the CF value is stored. In step 211, the Vd value in the second direction is increased or decreased by a measured step, a step included in the spectrum data SD, or a step set for analysis. In step 212, when the analysis is completed for all the peaks of the Vd value, that is, all the peaks included in the Pk table 80, the routine ends.

  In step 213, the temporary PkId of the Vd value is exchanged (swapped), and the CFs of all cases are calculated. For example, the peak P included in the Pk table 80 and having no temporary PkId common to the preceding and following Vd is also replaced with the other peak P to calculate the CF.

  If the calculated CF value is not lower than the stored CF value in step 214, the process returns to step 211 to increase or decrease the Vd value by one step and repeat the above processing. If there is a low CF value in step 214, the stored CF value is replaced (updated) in step 215, and the temporary PkId connected by the CF from which the low CF value was obtained in step 216. Are assigned the same temporary PkId. In step 217, the peak of the temporary PkId that is not connected to the peak P included in the preceding and following Vd is stored as a spurious.

  By performing the processing as described above, the spurious peak Ps can be found and eliminated from the peaks included in the Pk table 80 as shown in FIG. Further, PkId of the Pk table can be automatically changed so that the value of CF is low, for example, the least square error when peak fitting is minimized.

  In the above description, the present invention has been described based on spectrum data obtained from an ion mobility sensor. May be. The two-dimensional one axis (three-dimensional one axis) may be time as long as it is data to be temporally converted.

1 system, 10 PC, 40 OLP

Claims (1)

Including obtaining a feature amount included in three-dimensional spectrum data obtained by a sensor,
Obtaining the feature amount is
Obtaining a two-dimensional peak arrangement from the three-dimensional spectrum data;
Estimating a peak derivation factor from a peak trend included in the two-dimensional peak arrangement, and obtaining a feature amount,
Estimating the derivation factor of the peak is
Attaching a temporary identifier to a plurality of peaks arranged in a first direction in the peak arrangement;
Generating a working function for connecting a plurality of peaks arranged in a second direction in the peak arrangement;
A value obtained by connecting the plurality of peaks arranged in the second direction by the working function based on the temporary identifier is obtained by replacing the plurality of peaks arranged in the first direction, and the value of the obtained working function is predetermined. If within the range, change the temporary identifier of the peak connected by the working function to a common identifier,
An estimation method including estimating a peak derivation factor from a trend of the peak to which the common identifier is attached.

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