CN115825313A - Chromatographic information detection method, device, electronic equipment and computer readable medium - Google Patents
Chromatographic information detection method, device, electronic equipment and computer readable medium Download PDFInfo
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Abstract
The embodiment of the disclosure discloses a chromatographic information detection method, a chromatographic information detection device, an electronic device and a computer readable medium. One embodiment of the method comprises: performing principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information to obtain a chromatographic principal component analysis information set; carrying out anomaly analysis processing on the chromatographic principal component analysis information set to generate an anomaly chromatographic principal component analysis information group; generating a first abnormal chromatographic information group based on the abnormal chromatographic principal component analysis information group; clustering the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set; determining a chromatographic characteristic information group corresponding to the maximum chromatographic anomaly score value in the chromatographic anomaly score value set as a second abnormal chromatographic information group; and generating an abnormal chromatographic information group based on the first abnormal chromatographic information group and the second abnormal chromatographic information group. This embodiment allows for the timely detection of anomalous chromatographic data.
Description
Technical Field
Embodiments of the present disclosure relate to the field of chromatographic data analysis, and in particular, to a chromatographic information detection method, apparatus, electronic device, and computer-readable medium.
Background
The chromatograph is the device that carries out chromatographic analysis, and sensitivity and degree of automation are high, are used widely in chemical product analysis experiment, in the process of operating the chromatograph and carrying out the experiment, if improper operation or test environment do not satisfy the condition, often lead to the experimental result inaccurate. At present, for the detection of chromatographic test data, the following methods are generally adopted: and detecting the chromatographic data by an auditor.
However, the following technical problems generally exist in the above manner: the angle for detecting the chromatographic data is single, the detection result of the chromatographic data has deviation, and the abnormal chromatographic data cannot be detected in time.
Disclosure of Invention
This summary is provided to introduce a selection of concepts in a simplified form that are further described below in the detailed description. This summary is not intended to identify key features or essential features of the claimed subject matter, nor is it intended to be used to limit the scope of the claimed subject matter.
Some embodiments of the present disclosure propose a chromatography information detection method, apparatus, electronic device and computer readable medium to solve the technical problems mentioned in the background section above.
In a first aspect, some embodiments of the present disclosure provide a method of chromatographic information detection, the method comprising: acquiring a chromatographic information set generated by a chromatograph, wherein the chromatographic information in the chromatographic information set comprises: chromatograph equipment information, environmental parameter information and chromatographic analysis information, wherein the chromatographic analysis information comprises a plurality of chromatographic data; performing principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information to obtain a chromatographic principal component analysis information set; carrying out anomaly analysis processing on the chromatographic principal component analysis information set to generate an anomaly chromatographic principal component analysis information group; generating a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group, wherein the abnormal chromatogram principal component analysis information in the abnormal chromatogram principal component analysis information group corresponds to the first abnormal chromatogram information in the first abnormal chromatogram information group; performing feature extraction on each chromatographic information in the chromatographic information set to generate chromatographic feature information to obtain a chromatographic feature information set; clustering the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set, wherein the number of chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number; determining an abnormal score value corresponding to each cluster center chromatographic characteristic information in the cluster center chromatographic characteristic information set as a chromatographic abnormal score value to obtain a chromatographic abnormal score value set; determining a chromatographic characteristic information group corresponding to the maximum chromatographic anomaly score value in the chromatographic anomaly score value set as a second abnormal chromatographic information group; and generating an abnormal chromatographic information group based on the first abnormal chromatographic information group and the second abnormal chromatographic information group, and sending the abnormal chromatographic information group to an associated chromatographic detection terminal.
In a second aspect, some embodiments of the present disclosure provide a chromatographic information detection apparatus, the apparatus comprising: an acquisition unit configured to acquire a chromatographic information set generated by a chromatograph, wherein chromatographic information in the chromatographic information set includes: chromatograph equipment information, environmental parameter information and chromatographic analysis information, wherein the chromatographic analysis information comprises a plurality of chromatographic data; an analysis unit configured to perform principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information, resulting in a chromatographic principal component analysis information set; an analysis unit configured to perform an anomaly analysis process on the chromatogram principal component analysis information set to generate an anomalous chromatogram principal component analysis information set; a first generation unit configured to generate a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group, wherein the abnormal chromatogram principal component analysis information in the abnormal chromatogram principal component analysis information group corresponds to first abnormal chromatogram information in the first abnormal chromatogram information group; an extraction unit configured to perform feature extraction on each chromatographic information in the chromatographic information set to generate chromatographic feature information, resulting in a chromatographic feature information set; the clustering unit is configured to cluster the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set, wherein the number of the chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number; a first determining unit, configured to determine an abnormality score value corresponding to each cluster center chromatographic characteristic information in the cluster center chromatographic characteristic information set as a chromatographic abnormality score value, so as to obtain a chromatographic abnormality score value set; a second determining unit configured to determine a chromatographic characteristic information group corresponding to a maximum chromatographic abnormality score value in the chromatographic abnormality score value set as a second abnormal chromatographic information group; a second generation unit configured to generate an abnormal chromatogram information group based on the first abnormal chromatogram information group and the second abnormal chromatogram information group, and to transmit the abnormal chromatogram information group to an associated chromatogram detection terminal.
In a third aspect, some embodiments of the present disclosure provide an electronic device, comprising: one or more processors; a storage device having one or more programs stored thereon, which when executed by one or more processors, cause the one or more processors to implement the method described in any of the implementations of the first aspect.
In a fourth aspect, some embodiments of the present disclosure provide a computer readable medium on which a computer program is stored, wherein the program, when executed by a processor, implements the method described in any of the implementations of the first aspect.
The above embodiments of the present disclosure have the following beneficial effects: by the chromatographic information detection method of some embodiments of the present disclosure, abnormal chromatographic data can be detected in time. Specifically, the reasons why the abnormal chromatogram data cannot be detected in time are: the angle for detecting the chromatographic data is single, and the chromatographic data detection result has deviation. Based on this, the chromatographic information detection method of some embodiments of the present disclosure, first, acquires a chromatographic information set generated by a chromatograph. Wherein, the chromatogram information in the chromatogram information set comprises: chromatograph device information, environmental parameter information, and chromatography information, the chromatography information including a plurality of pieces of chromatography data. Therefore, abnormal chromatographic information can be analyzed conveniently. Next, principal component analysis processing is performed on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information, and a chromatographic principal component analysis information set is obtained. Therefore, the plurality of chromatographic information can be analyzed from the transverse angle, and data support is provided for the chromatographic information with the subsequent abnormal detection. Then, the chromatographic principal component analysis information set is subjected to anomaly analysis processing to generate an anomalous chromatographic principal component analysis information set. Thus, the abnormal chromatographic principal component analysis information group can be analyzed. Next, a first abnormal chromatogram information group is generated based on the abnormal chromatogram principal component analysis information group. Therefore, the abnormal chromatographic information can be analyzed from the transverse angle. Then, feature extraction is performed on each chromatographic information in the chromatographic information set to generate chromatographic feature information, so that a chromatographic feature information set is obtained. Therefore, the characteristic information capable of representing the chromatographic information abnormity can be extracted from the chromatographic information, so that the abnormal chromatographic information can be more conveniently identified. And then, clustering the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set. The number of the chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number. Thus, the chromatographic characteristic information sets can be divided into different chromatographic characteristic information groups according to the similarity between the chromatographic characteristic information, so that the chromatographic characteristic information with similar characteristic information can be gathered in the same group. And then, determining the abnormal score value corresponding to the chromatographic characteristic information of each cluster center in the cluster center chromatographic characteristic information set as a chromatographic abnormal score value to obtain a chromatographic abnormal score value set. Therefore, by means of determining the abnormal score value, the possibility that the central chromatographic characteristic information of each cluster is abnormal chromatographic information can be intuitively reflected, and the possibility that the abnormal chromatographic information appears in each chromatographic characteristic information group can be reflected. And then, determining the chromatographic characteristic information group corresponding to the maximum chromatographic abnormality score value in the chromatographic abnormality score value set as a second abnormal chromatographic information group. Thereby, the chromatographic characteristic information group including the chromatographic characteristic information with the highest possibility can be obtained. And finally, generating an abnormal chromatographic information group based on the first abnormal chromatographic information group and the second abnormal chromatographic information group, and sending the abnormal chromatographic information group to an associated chromatographic detection terminal. Therefore, the abnormal chromatographic data can be detected in time by using the abnormal chromatographic information groups detected by two different modes.
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The above and other features, advantages and aspects of various embodiments of the present disclosure will become more apparent by referring to the following detailed description when taken in conjunction with the accompanying drawings. Throughout the drawings, the same or similar reference numbers refer to the same or similar elements. It should be understood that the drawings are schematic and that elements and components are not necessarily drawn to scale.
Fig. 1 is a flow diagram of some embodiments of a chromatographic information detection method according to the present disclosure;
FIG. 2 is a schematic structural diagram of some embodiments of a chromatographic information detection device according to the present disclosure;
FIG. 3 is a schematic block diagram of an electronic device suitable for use in implementing some embodiments of the present disclosure.
Detailed Description
Embodiments of the present disclosure will be described in more detail below with reference to the accompanying drawings. While certain embodiments of the disclosure are shown in the drawings, it is to be understood that the disclosure may be embodied in various forms and should not be construed as limited to the embodiments set forth herein. Rather, these embodiments are provided for a more thorough and complete understanding of the present disclosure. It should be understood that the drawings and embodiments of the disclosure are for illustration purposes only and are not intended to limit the scope of the disclosure.
It should be noted that, for convenience of description, only the portions related to the related invention are shown in the drawings. The embodiments and features of the embodiments in the present disclosure may be combined with each other without conflict.
It should be noted that the terms "first", "second", and the like in the present disclosure are only used for distinguishing different devices, modules or units, and are not used for limiting the order or interdependence relationship of the functions performed by the devices, modules or units.
It is noted that references to "a", "an", and "the" modifications in this disclosure are intended to be illustrative rather than limiting, and that those skilled in the art will recognize that "one or more" may be used unless the context clearly dictates otherwise.
The names of messages or information exchanged between devices in the embodiments of the present disclosure are for illustrative purposes only, and are not intended to limit the scope of the messages or information.
The present disclosure will be described in detail below with reference to the accompanying drawings in conjunction with embodiments.
Fig. 1 is a flow diagram of some embodiments of a chromatographic information detection method according to some embodiments of the present disclosure. A flow 100 of some embodiments of a chromatographic information detection method according to the present disclosure is shown. The chromatographic information detection method comprises the following steps:
In some embodiments, the performing subject (e.g., server) of the chromatography information detection method may obtain the chromatography information set generated by the chromatograph by way of a wired connection or a wireless connection. Wherein, the chromatographic information in the chromatographic information set comprises: chromatograph device information, environmental parameter information, and chromatography information, the chromatography information including a plurality of pieces of chromatography data. The chromatograph equipment information may refer to information such as basic hardware configuration and equipment model of the chromatograph, and the chromatograph equipment information is determined so as to facilitate subsequent further detection of the chromatograph information. The environmental parameter information may refer to environmental information when the chromatograph is running, and may include, but is not limited to: power supply voltage, illumination intensity, air cleanliness and the like. The chromatographic information may refer to chromatographic data generated by a chromatograph during the analysis. The plurality of chromatographic data may include, but is not limited to: equipment temperature, internal pressure, carrier gas type, chromatographic column temperature, volume flow, baseline, peak time, chromatographic peak height, chromatographic peak area, chromatographic peak position, symmetry factor, number of plates, retention volume, relative retention value, retention index and the like.
And 102, performing principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information, so as to obtain a chromatographic principal component analysis information set.
In some embodiments, the execution subject may perform principal component analysis processing on each chromatographic information in the set of chromatographic information to generate chromatographic principal component analysis information, resulting in the set of chromatographic principal component analysis information. Here, the Principal component Analysis may be PCA (Principal Components Analysis) Analysis. Here, the chromatography principal component analysis information may include a first principal component variable and a second principal component variable. Here, the first Principal component variable and the second Principal component variable may be derived by a PCA (Principal Components Analysis) dimension reduction Analysis from a plurality of chromatographic data (apparatus temperature, internal pressure, carrier gas type, column temperature, volume flow rate, baseline, peak time, chromatographic peak height, chromatographic peak area, chromatographic peak position, symmetry factor, plate number, retention volume, relative retention value, retention index) included in the chromatographic information. The first principal component variable and the second principal component variable each contain chromatographic data comprised by the chromatographic information.
In some optional implementations of some embodiments, the execution main body may perform a kernel principal component analysis process on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information, so as to obtain the chromatographic principal component analysis information set. Here, the Kernel Principal Component Analysis process may be a KPCA (Kernel Principal Component Analysis) process. Therefore, the problem that PCA dimension reduction is not obvious in discrimination division of the chromatographic data can be solved.
And 103, performing anomaly analysis processing on the chromatographic principal component analysis information set to generate an abnormal chromatographic principal component analysis information group.
In some embodiments, the execution subject may perform anomaly analysis processing on the chromatographic principal component analysis information set through a preset outlier clustering algorithm to generate an abnormal chromatographic principal component analysis information set. The outlier Clustering algorithm may refer to a DBSCAN (sensitivity-Based Spatial Clustering of Applications with Noise) Clustering algorithm.
In practice, first, the execution subject may perform an outlier clustering process on the chromatography principal component analysis information set to generate a chromatography principal component analysis information group set. Here, the chromatogram principal component analysis information in the chromatogram principal component analysis information group includes a cluster label. The cluster label may represent an outlier cluster or a cluster. Then, each chromatographic principal component analysis information represented as an outlier cluster by a cluster label included in the above-described chromatographic principal component analysis information group set may be determined as an abnormal chromatographic principal component analysis information group. Here, a cluster label denoted as an outlier cluster may indicate that the chromatographic data is outlier on the first principal component variable or on the second principal component variable.
And a step 104 of generating a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group.
In some embodiments, the execution subject may generate a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group. Wherein the abnormal chromatogram principal component analysis information in the abnormal chromatogram principal component analysis information group corresponds to first abnormal chromatogram information in the first abnormal chromatogram information group. The abnormal chromatographic principal component analysis information in the abnormal chromatographic principal component analysis information group includes a principal component variable, the principal component variable includes a chromatographic data feature vector, the chromatographic data feature vector includes at least one chromatographic data feature coefficient, and a chromatographic data feature coefficient in the at least one chromatographic data feature coefficient corresponds to chromatographic data.
In practice, based on the abnormal chromatographic principal component analysis information group, the executing body may execute, for each abnormal chromatographic principal component analysis information in the abnormal chromatographic principal component analysis information group, the following processing steps:
first, principal component variables included in the abnormal chromatogram principal component analysis information are determined as abnormal principal component variables.
And secondly, sequencing at least one chromatographic data characteristic coefficient included in the chromatographic data characteristic vector included in the abnormal principal component variable in a descending order to obtain a chromatographic data characteristic coefficient sequence.
And thirdly, selecting a preset number of chromatographic data characteristic coefficients from the chromatographic data characteristic coefficient sequence as abnormal chromatographic data characteristic coefficients to obtain an abnormal chromatographic data characteristic coefficient group. In practice, a preset number of chromatographic data characteristic coefficients can be sequentially selected from the above chromatographic data characteristic coefficient sequence to serve as abnormal chromatographic data characteristic coefficients, so as to obtain an abnormal chromatographic data characteristic coefficient group.
And fourthly, determining the chromatographic data corresponding to each abnormal chromatographic data characteristic coefficient in the abnormal chromatographic data characteristic coefficient group as abnormal chromatographic data to obtain an abnormal chromatographic data group.
And fifthly, according to the abnormal chromatographic data group, performing abnormal labeling on the chromatographic information corresponding to the abnormal chromatographic principal component analysis information to obtain labeled chromatographic information serving as first abnormal chromatographic information.
In practice, for each abnormal chromatographic data in the above-mentioned abnormal chromatographic data set, the following substeps are performed:
a first substep of specifying chromatogram data corresponding to the abnormal chromatogram data among chromatogram information corresponding to the abnormal chromatogram principal component analysis information.
And a second substep of labeling the chromatographic data with an anomaly label.
Thereby, the labeled chromatographic information is obtained as the first abnormal chromatographic information.
And 105, performing feature extraction on each chromatographic information in the chromatographic information set to generate chromatographic feature information, so as to obtain a chromatographic feature information set.
In some embodiments, the execution subject may perform feature extraction on each chromatographic information in the chromatographic information set to generate chromatographic feature information, resulting in a chromatographic feature information set. That is, the respective chromatogram data included in the chromatogram information are extracted as the respective chromatogram feature information.
And 106, clustering the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set.
In some embodiments, the executive body may cluster the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster-center chromatographic characteristic information set. The number of the chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number. The chromatographic characteristic information sets can be clustered through a K-means (K mean value) clustering algorithm to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set. The number of the chromatographic characteristic information groups in the chromatographic characteristic information group set is a preset cluster number. One of the sets of chromatographic characteristic information may correspond to one of the sets of cluster-centered chromatographic characteristic information.
Optionally, before step 106, the method further includes:
firstly, acquiring a sample chromatographic characteristic information set and an initial cluster number set. Wherein, a sample chromatographic characteristic information set and an initial cluster number set can be obtained from the terminal equipment. The sample chromatographic characteristic information of the sample chromatographic characteristic information set may include a sample chromatographic column temperature, a sample chromatographic peak height, a sample chromatographic peak area, a sample chromatographic peak position, a sample plate number, and a sample volume flow rate. The initial cluster center number set may be a natural number set. For example, the initial cluster center number set may be {2,3,4,5,6, \8230;. N }. Here, N denotes the initial cluster center number.
And secondly, generating a sum of squares of errors corresponding to the number of each initial cluster in the initial cluster number set based on the sample chromatographic characteristic information set to obtain the sum of squares of errors. The error square sum formula can be used to generate the error square sum corresponding to each initial cluster number in the initial cluster number set, so as to obtain the error square sum.
In practice, the above-mentioned second step may comprise the following sub-steps:
the first substep is to cluster the sample chromatographic characteristic information sets to obtain a sample chromatographic characteristic information group set and a sample cluster center chromatographic characteristic information set. And the number of the sample chromatographic characteristic information groups in the sample chromatographic characteristic information group set is the initial cluster number. The sample chromatographic characteristic information sets can be clustered through the K-means clustering algorithm to obtain a sample chromatographic characteristic information group set and a sample cluster center chromatographic characteristic information set.
And a second substep of determining a sum of squared errors based on the set of sample chromatogram feature information and the set of sample cluster center chromatogram feature information. That is, the sum of squared errors may be determined by a sum of squared errors formula.
And thirdly, generating a cluster number determination function image based on the initial cluster number set and the error square set. And the vertical axis of the cluster number determination function image is the sum of squares of the errors, and the horizontal axis of the cluster number determination function image is the value of the initial cluster number. As the number of the initial clusters increases, a coordinate point in the cluster number determination function image at which the descending amplitude significantly tends to be slow may be determined as the elbow point.
And fourthly, in response to the detection of the selection operation of a certain cluster number in the cluster number determination function image, determining the cluster number as a preset cluster number. The selection operation may include, but is not limited to: click, slide, toggle.
And 107, determining an abnormal score value corresponding to the chromatographic characteristic information of each cluster center in the cluster center chromatographic characteristic information set as a chromatographic abnormal score value to obtain a chromatographic abnormal score value set.
In some embodiments, the executing body may determine an abnormality score value corresponding to each of the cluster center chromatographic characteristic information sets as a chromatographic abnormality score value, so as to obtain a chromatographic abnormality score value set. In practice, the abnormal score value corresponding to the chromatographic characteristic information of each cluster in the cluster center chromatographic characteristic information set can be determined by giving a score value to each chromatographic data included in the cluster center chromatographic characteristic information and summing the score values. Wherein, the abnormal score value can represent the possibility that the chromatographic characteristic information of the cluster center is the chromatographic characteristic information of the abnormal cluster center.
In some optional implementation manners of some embodiments, the executing body may determine, as the chromatographic anomaly score value, an anomaly score value corresponding to each of the chromatographic characteristic information in the cluster center chromatographic characteristic information sets by:
firstly, processing the characteristic information of the chromatogram characteristic information of the center of the cluster to generate target chromatogram characteristic information. And determining the chromatographic column temperature, chromatographic peak height, chromatographic peak area, chromatographic peak position, plate number and volume flow included in the chromatographic characteristic information of the cluster center as a chromatographic column temperature characteristic value, a chromatographic peak height characteristic value, a chromatographic peak area characteristic value, a chromatographic peak position characteristic value, a plate number characteristic value and a volume flow characteristic value. And combining the temperature characteristic value, the height characteristic value, the area characteristic value, the position characteristic value, the number characteristic value and the volume flow characteristic value of the chromatographic column into target chromatographic characteristic information.
And secondly, determining an abnormal score value corresponding to the target chromatographic characteristic information as a chromatographic abnormal score value. The target chromatographic characteristic information comprises: a chromatographic column temperature characteristic value, a chromatographic peak height characteristic value, a chromatographic peak area characteristic value, a chromatographic peak position characteristic value, a tower plate number characteristic value and a volume flow characteristic value.
In practice, the second step may comprise the following sub-steps:
a first substep of determining chromatographic characteristic analysis information corresponding to each of the chromatographic column temperature characteristic value, the chromatographic peak height characteristic value, the chromatographic peak area characteristic value, the chromatographic peak position characteristic value, the plate number characteristic value, and the volume flow characteristic value to obtain a chromatographic characteristic analysis information set. The chromatographic characteristic analysis information corresponding to the above-mentioned chromatographic column temperature characteristic value may be, but is not limited to, maximum, minimum, or a range therebetween. The chromatographic characteristic analysis information corresponding to the chromatographic peak height characteristic value can be, but is not limited to, maximum, minimum or between the maximum and minimum. The above chromatographic peak area characteristic value, corresponding chromatographic characteristic analysis information may be, but not limited to, maximum, minimum or in-between. The chromatographic characteristic analysis information corresponding to the chromatographic peak position characteristic value can be, but is not limited to, maximum, minimum or between the maximum and minimum. The chromatographic profile corresponding to the above-mentioned characteristic values of the number of plates may be, but is not limited to, maximum, minimum, or in between. The chromatographic profile corresponding to the above-mentioned volumetric flow characteristic values may be, but is not limited to, maximum, minimum, or a range therebetween.
And a second substep of determining characteristic score values corresponding to the temperature characteristic value of the chromatographic column, the height characteristic value of the chromatographic peak, the peak area characteristic value of the chromatographic peak, the position characteristic value of the chromatographic peak, the plate number characteristic value and the volume flow characteristic value respectively based on a preset characteristic score value correspondence table and the chromatographic characteristic analysis information set to obtain a characteristic score value set. The preset characteristic score value correspondence table may characterize the chromatogram characteristic analysis information set, and determine correspondence between the temperature characteristic value of the chromatographic column, the peak height characteristic value of the chromatographic column, the peak area characteristic value of the chromatographic column, the peak position characteristic value of the chromatographic column, the plate number characteristic value of the chromatographic column, and the possibility that the volume flow characteristic value and the chromatogram data characterized by the plate number characteristic value are abnormal chromatogram information.
As an example, in the preset feature score value correspondence table, the feature score value corresponding to the column temperature feature value whose feature analysis information is the largest may be determined as 3, the feature score value corresponding to the column temperature feature value whose feature analysis information is between the two may be determined as 2, and the feature score value corresponding to the column temperature feature value whose feature analysis information is the smallest may be determined as 1.
And a third sub-step of determining a sum of the respective feature score values included in the feature score value set as a chromatographic abnormality score value.
And step 108, determining the chromatographic characteristic information group corresponding to the maximum chromatographic anomaly score value in the chromatographic anomaly score value set as a second anomalous chromatographic information group.
In some embodiments, the performing body may determine, as the second abnormal chromatographic information group, the chromatographic characteristic information group corresponding to the maximum chromatographic abnormality score value in the set of chromatographic abnormality score values.
And step 109, generating an abnormal chromatographic information group based on the first abnormal chromatographic information group and the second abnormal chromatographic information group, and sending the abnormal chromatographic information group to the associated chromatographic detection terminal.
In some embodiments, the execution main body may generate an abnormal chromatography information set based on the first abnormal chromatography information set and the second abnormal chromatography information set, and transmit the abnormal chromatography information set to an associated chromatography detection terminal. Here, the chromatography detection terminal may be a terminal that further analyzes/detects the abnormal chromatography information. For example, the chromatography detection terminal may be a server.
In practice, first, the execution main body may combine the first abnormal chromatographic information set and the second abnormal chromatographic information set into an initial abnormal chromatographic information set. Then, the repeated initial abnormal chromatographic information in the initial abnormal chromatographic information group can be removed to obtain an abnormal chromatographic information group.
With further reference to fig. 2, as an implementation of the methods shown in the above figures, the present disclosure provides some embodiments of a chromatography information detection apparatus, which correspond to those shown in fig. 1, and which may be particularly applied in various electronic devices.
As shown in fig. 2, the chromatography information detection apparatus 200 of some embodiments includes: an acquisition unit 201, an analysis unit 202, an analysis unit 203, a first generation unit 204, an extraction unit 205, a clustering unit 206, a first determination unit 207, a second determination unit 208, and a second generation unit 209. The acquiring unit 201 is configured to acquire a chromatography information set generated by a chromatograph, wherein the chromatography information in the chromatography information set includes: chromatograph equipment information, environmental parameter information and chromatographic analysis information, wherein the chromatographic analysis information comprises a plurality of chromatographic data; an analysis unit 202 configured to perform principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information, resulting in a chromatographic principal component analysis information set; an analysis unit 203 configured to perform an anomaly analysis process on the chromatography principal component analysis information set to generate an anomalous chromatography principal component analysis information group; a first generation unit 204 configured to generate a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group, wherein the abnormal chromatogram principal component analysis information in the abnormal chromatogram principal component analysis information group corresponds to first abnormal chromatogram information in the first abnormal chromatogram information group; an extracting unit 205 configured to perform feature extraction on each chromatographic information in the chromatographic information sets to generate chromatographic feature information, resulting in a chromatographic feature information set; a clustering unit 206 configured to cluster the chromatogram feature information sets to obtain chromatogram feature information group sets and cluster center chromatogram feature information sets, wherein the number of chromatogram feature information groups included in the chromatogram feature information group sets is a preset cluster number; a first determining unit 207 configured to determine an abnormality score value corresponding to each cluster center chromatographic characteristic information in the cluster center chromatographic characteristic information set as a chromatographic abnormality score value, so as to obtain a chromatographic abnormality score value set; a second determining unit 208 configured to determine a chromatogram feature information group corresponding to a maximum chromatogram abnormality score value in the chromatogram abnormality score value set as a second abnormality chromatogram information group; a second generating unit 209 configured to generate an abnormal chromatogram information group based on the first abnormal chromatogram information group and the second abnormal chromatogram information group, and to transmit the abnormal chromatogram information group to an associated chromatogram detection terminal.
It is to be understood that the units described in the chromatographic information detecting apparatus 200 correspond to the respective steps in the method described with reference to fig. 1. Thus, the operations, features and resulting beneficial effects described above for the method are also applicable to the chromatographic information detection device 200 and the units included therein, and are not described in detail herein.
Referring now to FIG. 3, a block diagram of an electronic device (e.g., server) 300 suitable for use in implementing some embodiments of the present disclosure is shown. The electronic device in some embodiments of the present disclosure may include, but is not limited to, a mobile terminal such as a mobile phone, a notebook computer, a digital broadcast receiver, a PDA (personal digital assistant), a PAD (tablet computer), a PMP (portable multimedia player), a vehicle-mounted terminal (e.g., a car navigation terminal), and the like, and a stationary terminal such as a digital TV, a desktop computer, and the like. The electronic device shown in fig. 3 is only an example, and should not bring any limitation to the functions and the scope of use of the embodiments of the present disclosure.
As shown in fig. 3, the electronic device 300 may include a processing means (e.g., a central processing unit, a graphics processor, etc.) 301 that may perform various appropriate actions and processes in accordance with a program stored in a Read Only Memory (ROM) 302 or a program loaded from a storage means 308 into a Random Access Memory (RAM) 303. In the RAM 303, various programs and data necessary for the operation of the electronic apparatus 300 are also stored. The processing device 301, the ROM302, and the RAM 303 are connected to each other via a bus 304. An input/output (I/O) interface 305 is also connected to bus 304.
Generally, the following devices may be connected to the I/O interface 305: input devices 306 including, for example, a touch screen, touch pad, keyboard, mouse, camera, microphone, accelerometer, gyroscope, etc.; an output device 307 including, for example, a Liquid Crystal Display (LCD), a speaker, a vibrator, and the like; storage devices 308 including, for example, magnetic tape, hard disk, etc.; and a communication device 309. The communication means 309 may allow the electronic device 300 to communicate wirelessly or by wire with other devices to exchange data. While fig. 3 illustrates an electronic device 300 having various means, it is to be understood that not all illustrated means are required to be implemented or provided. More or fewer devices may alternatively be implemented or provided. Each block shown in fig. 3 may represent one device or may represent multiple devices, as desired.
In particular, according to some embodiments of the present disclosure, the processes described above with reference to the flow diagrams may be implemented as computer software programs. For example, some embodiments of the present disclosure include a computer program product comprising a computer program embodied on a computer-readable medium, the computer program comprising program code for performing the method illustrated by the flow chart. In some such embodiments, the computer program may be downloaded and installed from a network through the communication device 309, or installed from the storage device 308, or installed from the ROM 302. The computer program, when executed by the processing apparatus 301, performs the above-described functions defined in the methods of some embodiments of the present disclosure.
It should be noted that the computer readable medium described in some embodiments of the present disclosure may be a computer readable signal medium or a computer readable storage medium or any combination of the two. A computer readable storage medium may be, for example, but not limited to, an electronic, magnetic, optical, electromagnetic, infrared, or semiconductor system, apparatus, or device, or any combination of the foregoing. More specific examples of the computer readable storage medium may include, but are not limited to: an electrical connection having one or more wires, a portable computer diskette, a hard disk, a Random Access Memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber, a portable compact disc read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination of the foregoing. In some embodiments of the disclosure, a computer readable storage medium may be any tangible medium that can contain, or store a program for use by or in connection with an instruction execution system, apparatus, or device. In some embodiments of the present disclosure, however, a computer readable signal medium may include a propagated data signal with computer readable program code embodied therein, for example, in baseband or as part of a carrier wave. Such a propagated data signal may take many forms, including, but not limited to, electro-magnetic, optical, or any suitable combination thereof. A computer readable signal medium may also be any computer readable medium that is not a computer readable storage medium and that can communicate, propagate, or transport a program for use by or in connection with an instruction execution system, apparatus, or device. Program code embodied on a computer readable medium may be transmitted using any appropriate medium, including but not limited to: electrical wires, optical cables, RF (radio frequency), etc., or any suitable combination of the foregoing.
In some embodiments, the clients, servers may communicate using any currently known or future developed network Protocol, such as HTTP (HyperText Transfer Protocol), and may interconnect with any form or medium of digital data communication (e.g., a communications network). Examples of communication networks include a local area network ("LAN"), a wide area network ("WAN"), the Internet (e.g., the Internet), and peer-to-peer networks (e.g., ad hoc peer-to-peer networks), as well as any currently known or future developed network.
The computer readable medium may be embodied in the electronic device; or may exist separately without being assembled into the electronic device. The computer readable medium carries one or more programs which, when executed by the electronic device, cause the electronic device to: acquiring a chromatographic information set generated by a chromatograph, wherein the chromatographic information in the chromatographic information set comprises: chromatograph equipment information, environmental parameter information and chromatographic analysis information, wherein the chromatographic analysis information comprises a plurality of chromatographic data; performing principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information to obtain a chromatographic principal component analysis information set; carrying out anomaly analysis processing on the chromatographic principal component analysis information set to generate an anomaly chromatographic principal component analysis information group; generating a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group, wherein the abnormal chromatogram principal component analysis information in the abnormal chromatogram principal component analysis information group corresponds to the first abnormal chromatogram information in the first abnormal chromatogram information group; performing feature extraction on each chromatographic information in the chromatographic information set to generate chromatographic feature information to obtain a chromatographic feature information set; clustering the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set, wherein the number of chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number; determining an abnormal score value corresponding to the chromatographic characteristic information of each cluster center in the cluster center chromatographic characteristic information set as a chromatographic abnormal score value to obtain a chromatographic abnormal score value set; determining a chromatographic characteristic information group corresponding to the maximum chromatographic anomaly score value in the chromatographic anomaly score value set as a second abnormal chromatographic information group; and generating an abnormal chromatographic information group based on the first abnormal chromatographic information group and the second abnormal chromatographic information group, and sending the abnormal chromatographic information group to an associated chromatographic detection terminal.
Computer program code for carrying out operations for embodiments of the present disclosure may be written in any combination of one or more programming languages, including an object oriented programming language such as Java, smalltalk, C + +, and conventional procedural programming languages, such as the "C" programming language or similar programming languages. The program code may execute entirely on the user's computer, partly on the user's computer, as a stand-alone software package, partly on the user's computer and partly on a remote computer or entirely on the remote computer or server. In the case of a remote computer, the remote computer may be connected to the user's computer through any type of network, including a Local Area Network (LAN) or a Wide Area Network (WAN), or the connection may be made to an external computer (for example, through the Internet using an Internet service provider).
The flowchart and block diagrams in the figures illustrate the architecture, functionality, and operation of possible implementations of systems, methods and computer program products according to various embodiments of the present disclosure. In this regard, each block in the flowchart or block diagrams may represent a module, segment, or portion of code, which comprises one or more executable instructions for implementing the specified logical function(s). It should also be noted that, in some alternative implementations, the functions noted in the block may occur out of the order noted in the figures. For example, two blocks shown in succession may, in fact, be executed substantially concurrently, or the blocks may sometimes be executed in the reverse order, depending upon the functionality involved. It will also be noted that each block of the block diagrams and/or flowchart illustration, and combinations of blocks in the block diagrams and/or flowchart illustration, can be implemented by special purpose hardware-based systems which perform the specified functions or acts, or combinations of special purpose hardware and computer instructions.
The units described in some embodiments of the present disclosure may be implemented by software, and may also be implemented by hardware. The described units may also be provided in a processor, and may be described as: a processor includes an acquisition unit, an analysis unit, a first generation unit, an extraction unit, a clustering unit, a first determination unit, a second determination unit, and a second generation unit. Where the names of the units do not in some cases constitute a limitation on the units themselves, the analysis unit may also be described as, for example, "a unit that performs principal component analysis processing on each chromatographic information in a chromatographic information set to generate chromatographic principal component analysis information, resulting in a chromatographic principal component analysis information set".
The functions described herein above may be performed, at least in part, by one or more hardware logic components. For example, without limitation, exemplary types of hardware logic components that may be used include: field Programmable Gate Arrays (FPGAs), application Specific Integrated Circuits (ASICs), application Specific Standard Products (ASSPs), systems on a chip (SOCs), complex Programmable Logic Devices (CPLDs), and the like.
The foregoing description is only exemplary of the preferred embodiments of the disclosure and is illustrative of the principles of the technology employed. It will be appreciated by those skilled in the art that the scope of the invention in the embodiments of the present disclosure is not limited to the specific combination of the above-mentioned features, but also encompasses other embodiments in which any combination of the above-mentioned features or their equivalents is made without departing from the inventive concept as defined above. For example, the above features and (but not limited to) technical features with similar functions disclosed in the embodiments of the present disclosure are mutually replaced to form the technical solution.
Claims (9)
1. A method of detecting chromatographic information comprising:
acquiring a chromatographic information set generated by a chromatograph, wherein the chromatographic information in the chromatographic information set comprises: chromatograph device information, environmental parameter information, and chromatography information, the chromatography information including a plurality of pieces of chromatography data;
performing principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information to obtain a chromatographic principal component analysis information set;
performing anomaly analysis processing on the chromatographic principal component analysis information set to generate an anomaly chromatographic principal component analysis information group;
generating a first abnormal chromatographic information group based on the abnormal chromatographic principal component analysis information group, wherein the abnormal chromatographic principal component analysis information in the abnormal chromatographic principal component analysis information group corresponds to the first abnormal chromatographic information in the first abnormal chromatographic information group;
performing feature extraction on each piece of chromatographic information in the chromatographic information set to generate chromatographic feature information to obtain a chromatographic feature information set;
clustering the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set, wherein the number of chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number;
determining an abnormal score value corresponding to each cluster center chromatographic characteristic information in the cluster center chromatographic characteristic information set as a chromatographic abnormal score value to obtain a chromatographic abnormal score value set;
determining a chromatographic characteristic information group corresponding to the maximum chromatographic abnormality score value in the chromatographic abnormality score value set as a second abnormal chromatographic information group;
generating an abnormal chromatographic information group based on the first abnormal chromatographic information group and the second abnormal chromatographic information group, and sending the abnormal chromatographic information group to an associated chromatographic detection terminal.
2. The method of claim 1, wherein the abnormal chromatographic principal component analysis information in the abnormal chromatographic principal component analysis information group comprises a principal component variable comprising a chromatographic data feature vector comprising at least one chromatographic data feature coefficient, a chromatographic data feature coefficient of the at least one chromatographic data feature coefficient corresponding to chromatographic data; and
generating a first abnormal chromatographic information group based on the abnormal chromatographic principal component analysis information group, including:
for each abnormal chromatographic principal component analysis information in the abnormal chromatographic principal component analysis information group, executing the following processing steps:
determining principal component variables included in the abnormal chromatogram principal component analysis information as abnormal principal component variables;
sequencing at least one chromatographic data characteristic coefficient included in the chromatographic data characteristic vector included in the abnormal principal component variable in a descending manner to obtain a chromatographic data characteristic coefficient sequence;
selecting a preset number of chromatographic data characteristic coefficients from the chromatographic data characteristic coefficient sequence as abnormal chromatographic data characteristic coefficients to obtain an abnormal chromatographic data characteristic coefficient group;
determining the chromatographic data corresponding to each abnormal chromatographic data characteristic coefficient in the abnormal chromatographic data characteristic coefficient group as abnormal chromatographic data to obtain an abnormal chromatographic data group;
according to the abnormal chromatogram data group, performing abnormal labeling on chromatogram information corresponding to the abnormal chromatogram principal component analysis information to obtain labeled chromatogram information serving as first abnormal chromatogram information.
3. The method of claim 1, wherein the determining the anomaly score value corresponding to each cluster center chromatographic characteristic information in the cluster center chromatographic characteristic information set as a chromatographic anomaly score value comprises:
processing the characteristic information of the cluster center chromatogram characteristic information to generate target chromatogram characteristic information;
and determining an abnormality score value corresponding to the target chromatographic characteristic information as a chromatographic abnormality score value.
4. The method of claim 3, wherein the target chromatographic characteristic information comprises: a chromatographic column temperature characteristic value, a chromatographic peak height characteristic value, a chromatographic peak area characteristic value, a chromatographic peak position characteristic value, a tower plate number characteristic value and a volume flow characteristic value; and
the determining an abnormality score value corresponding to the target chromatographic characteristic information as a chromatographic abnormality score value includes:
determining chromatographic characteristic analysis information respectively corresponding to the chromatographic column temperature characteristic value, the chromatographic peak height characteristic value, the chromatographic peak area characteristic value, the chromatographic peak position characteristic value, the plate number characteristic value and the volume flow characteristic value to obtain a chromatographic characteristic analysis information set;
determining characteristic score values respectively corresponding to the chromatographic column temperature characteristic value, the chromatographic peak height characteristic value, the chromatographic peak area characteristic value, the chromatographic peak position characteristic value, the plate number characteristic value and the volume flow characteristic value based on a preset characteristic score value correspondence table and the chromatographic characteristic analysis information set to obtain a characteristic score value set;
determining a sum of the individual feature score values comprised by the set of feature score values as a chromatographic anomaly score value.
5. The method of claim 1, wherein prior to said clustering said set of chromatographic characteristic information into a set of chromatographic characteristic information groups and a set of cluster-centered chromatographic characteristic information, the method further comprises:
acquiring a sample chromatographic characteristic information set and an initial cluster number set;
generating a sum of squares of errors corresponding to the number of each initial cluster in the initial cluster number set based on the sample chromatographic characteristic information set to obtain a sum of squares of errors;
generating a cluster number determination function image based on the initial cluster number set and the error square set;
determining the number of clusters as a preset number of clusters in response to detecting a selection operation acting on a certain number of clusters in the cluster number determination function image.
6. The method of claim 5, wherein the generating a sum of squared errors for each initial cluster number in the set of initial cluster numbers based on the set of sample chromatographic characteristic information comprises:
clustering the sample chromatographic characteristic information sets to obtain sample chromatographic characteristic information group sets and sample cluster central chromatographic characteristic information sets, wherein the number of sample chromatographic characteristic information groups in the sample chromatographic characteristic information group sets is the initial cluster number;
and determining the sum of squares of errors based on the sample chromatographic characteristic information group set and the sample cluster central chromatographic characteristic information set.
7. A chromatographic information detection apparatus comprising:
an acquisition unit configured to acquire a chromatography information set generated by a chromatograph, wherein chromatography information in the chromatography information set includes: chromatograph device information, environmental parameter information, and chromatography information, the chromatography information including a plurality of pieces of chromatography data;
an analysis unit configured to perform principal component analysis processing on each chromatographic information in the chromatographic information set to generate chromatographic principal component analysis information, resulting in a chromatographic principal component analysis information set;
an analysis unit configured to perform an anomaly analysis process on the chromatogram principal component analysis information set to generate an anomalous chromatogram principal component analysis information group;
a first generation unit configured to generate a first abnormal chromatogram information group based on the abnormal chromatogram principal component analysis information group, wherein the abnormal chromatogram principal component analysis information in the abnormal chromatogram principal component analysis information group corresponds to first abnormal chromatogram information in the first abnormal chromatogram information group;
an extraction unit configured to perform feature extraction on each chromatographic information in the chromatographic information set to generate chromatographic feature information, resulting in a chromatographic feature information set;
the clustering unit is configured to cluster the chromatographic characteristic information sets to obtain a chromatographic characteristic information group set and a cluster center chromatographic characteristic information set, wherein the number of the chromatographic characteristic information groups included in the chromatographic characteristic information group set is a preset cluster number;
a first determining unit, configured to determine an abnormality score value corresponding to each cluster center chromatographic characteristic information in the cluster center chromatographic characteristic information set as a chromatographic abnormality score value, resulting in a chromatographic abnormality score value set;
a second determination unit configured to determine a chromatogram feature information group corresponding to a maximum chromatogram abnormality score value in the chromatogram abnormality score value set as a second abnormality chromatogram information group;
a second generation unit configured to generate an abnormal chromatogram information group based on the first abnormal chromatogram information group and the second abnormal chromatogram information group, and to transmit the abnormal chromatogram information group to an associated chromatogram detection terminal.
8. An electronic device, comprising:
one or more processors;
a storage device having one or more programs stored thereon;
when executed by the one or more processors, cause the one or more processors to implement the method of any one of claims 1-6.
9. A computer-readable medium, on which a computer program is stored, wherein the program, when executed by a processor, implements the method of any one of claims 1-6.
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