CN110044460B - Article management tracking analysis method and system based on molecular reaction mechanism - Google Patents
Article management tracking analysis method and system based on molecular reaction mechanism Download PDFInfo
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Abstract
The invention discloses a method and a system for managing, tracking and analyzing articles based on a molecular reaction mechanism, wherein the method for managing, tracking and analyzing the articles comprises the following steps: obtainTaking mass m of set object group under first time node1(ii) a Obtaining a mass m of a set group of items at a second time node2And obtaining the mass difference Δ m ═ m2‑m1(ii) a Acquiring each molecular reaction mechanism possibly existing in each article in the set article group, and acquiring the mass ratio of the reaction product remained under each molecular reaction mechanism to the reactant under the set state; obtaining the mass m of the corresponding residue in a set state after the molecular reaction3And recording the mass m of the first group of items not participating in the reaction4(ii) a Judging the mass m according to the mass difference Delta m and the mass ratio a3Whether the interval meets the set threshold value interval. The invention can accurately monitor the state of the hazardous chemical substance in real time, improve the management efficiency, accurately predict the related crimes, improve the force of fighting against the crimes of the hazardous chemical substance, reduce the related case handling force of public security or police and save the cost.
Description
Technical Field
The invention belongs to the technical field of hazardous article management, relates to an article (including but not limited to drugs, drugs easy to prepare and the like) management tracking analysis method, and particularly relates to an article management tracking analysis method and system based on a molecular reaction mechanism.
Background
The existing laboratory medicine management mode mainly adopts manual registration to manage laboratory medicines, the management mode of the medicines needs laboratory managers to check whether the medicines are in corresponding positions or not at regular intervals, the manual registration medicine management cannot realize dynamic monitoring of the real-time use process of the medicines, the management efficiency is low, or medicine information filling errors are easily caused by personal negligence, and secondly, the existing manual medicine management mode cannot realize good monitoring of the use process of special medicines (extremely toxic medicines, easily prepared toxic medicines and national management and control medicines), only the borrowing and returning of the medicines can be registered and managed, the middle use process cannot be monitored in real time, and certain risks exist for the safety management of the laboratory. All recorded hazardous chemicals (and drugs, and drugs susceptible to being processed) are ready-made finished products! In the process, the inevitable or irreconcilable human illegal operation still exists.
In addition, for the large-scale management of dangerous chemicals (and medicines, drugs easy to prepare and the like), the mode of manual management cannot meet the increasing demands of people. Many potential law enforcement personnel can artificially violate operations and intentionally hide production factors of dangerous chemicals (and medicines, drugs and the like easy to prepare) which comprise production raw materials and production tools, and the criminal production of the dangerous chemicals (and medicines, drugs and the like easy to prepare) is realized by means of the supervision difficulty of the sesame dynamics, so that the purpose of criminal is achieved.
Meanwhile, due to the fact that Chinese land is full of things, natural resources are rich, the names of regions are multiple, and dangerous chemicals (medicines, drugs easy to prepare and the like) are illegal, the crime is especially characterized by drug crime: the characteristics of strong concealment (source and transportation mode of drugs), organization (planned and conspiracy and strong antagonism of criminal groups), international property, violence, active concealment and confidentiality caused by drug addicts' dependence on drugs, anti-investigation consciousness of drug transaction parties and the like cause few clue sources and difficult evidence collection in drug crime investigation, so that the drug criminal organization and prisoner have certain difficulty in investigation.
Therefore, the current passive situation can be fundamentally turned back from the source to prevent crimes of dangerous chemicals (medicines, drugs, easily-made medicines and the like). Therefore, the production raw materials of the hazardous chemical substances (such as medicines, drugs easy to prepare and the like) are urgently required to be monitored from the raw materials, and the critical chemical substances (such as medicines, drugs easy to prepare and the like) are judged and predicted according to a professional chemical molecular reaction mechanism to meet the urgent need of crime.
In view of the above, there is an urgent need to design a new management method for hazardous chemical substances (and drugs, drugs easy to be made, etc.) so as to overcome the above-mentioned defects and human operation violation crimes of the existing manual management method. The method has the advantages that the current situation, characteristics and reasons of drug crimes in cities across the country are deeply investigated and analyzed, the future trend of the drug crimes is predicted by utilizing an internal tracking system and an analysis method of various chemical or pharmaceutical, drug science and statistics, big data and artificial intelligent algorithms such as analytical chemistry, organic chemistry and inorganic chemistry, and the like, corresponding countermeasures are provided, and the method has important significance for effectively preventing and treating the drug crimes.
Disclosure of Invention
The technical problem to be solved by the invention is as follows: the method and the system for managing, tracking and analyzing the articles based on the molecular reaction mechanism can accurately monitor the state of dangerous chemicals (medicines, drugs easy to prepare and the like) in real time, improve the management efficiency, accurately predict related crimes, improve the force of fighting against crimes of the dangerous chemicals (medicines, drugs easy to prepare and the like), reduce the related case handling force of public security or police and save the cost.
In order to solve the technical problems, the invention adopts the following technical scheme:
an article management tracking analysis method based on a molecular reaction mechanism, comprising the following steps:
step S1, obtaining the mass m of the set article group under the first time node1；
Step S2, obtaining the mass m of the set item group under the second time node2And obtaining the mass difference Deltam of the set article group under the second time node and the first time node2-m1；
Step S3, obtaining each molecular reaction mechanism possibly existing between each article in the set article group, obtaining the mass ratio of the remaining reaction product to the reactant in the set state under each molecular reaction mechanism, and forming the mass ratio interval [ a ] of the remaining reaction product to the reactant in the set state1，a2](ii) a If the articles in the article group can not generate molecular reaction, recording the mass ratio interval of the residual reaction product and the reactant in the set state as [1,1 ]]At this time a1＝a2＝1；
Step S4, obtaining corresponding retention after molecular reactionMass m of object in set state3(ii) a If there are non-reacted groups of items, the mass m of the non-reacted groups of items is recorded4；
Step S5, according to the quality difference△m to mass ratio interval, judging mass m3Whether or not within a set threshold interval [ a ]1*△m+m4-b，a2*△m+m4+b](ii) a Mass m3In the threshold interval, the articles are considered to be normally used; mass m3And if the current value is not in the threshold interval, the use is considered to be abnormal, wherein b is an allowable error threshold value.
In one embodiment of the present invention, in step S3, a molecular reaction mechanism of the molecular reaction to be performed is obtained, and in the reaction mechanism, the mass ratio of the reaction product to the reactant in the set state is acThe mass ratio of the first substance b to all reactants is d percent, and the mass ratio of the ith substance to all reactants is f percent; the first substance b refers to a reactant mainly participating in the corresponding reaction in the reaction, and the ith substance is a substance participating in the corresponding reaction;
in step S4, the mass m of the reaction residue after the reaction of the corresponding molecule is obtainedeConsumption m of the first substancebConsumption m of i-th substance participating in the reactioni；
In step S5, the consumption m of the first substance is judgedbWhether it is in the set threshold interval [ m ]e*d％,me/ac*d％](ii) a Determining the consumption m of the i-th substanceiWhether it is in the set threshold interval [ m ]e*f％,me/ac*f％](ii) a If the consumption m of the first substancebIn a set threshold interval [ me*d％,me/ac*d％]And the consumption m of the i-th substanceiIn a set threshold interval [ me*f％,me/ac*f％]If not, judging that the use is normal, otherwise, judging that the use is abnormal.
In step S3, at least one reaction equation that may exist in the item group and its corresponding product are obtained from a molecular reaction mechanism database(ii) a Simultaneously obtaining the mass ratio interval of the product and the reactant in a set state [ a1，a2]。
In one embodiment of the present invention, in steps S1 and S2, it is set that the article group includes at least one article, a pressure sensing device is provided below each article, each pressure sensing device is connected to a corresponding data receiving device, and the data receiving device transmits data to the server for processing.
As an embodiment of the present invention, the pressure sensing device includes a power supply unit, a conductor switch, and an insulating elastic mechanism, wherein the power supply unit, the alarm device, and the conductor switch are connected in series by a wire, the data receiving device is connected to the pressure sensing device, and each series-connected portion of the pressure sensing device forms a loop;
the conductor switch comprises a first conductor and a second conductor; the first conductor is provided with a supporting platform for placing articles; under the condition that no article exists on the first conductor, a conductor switch consisting of the first conductor and the second conductor is closed; after the first conductor is provided with an article with set weight, a conductor switch consisting of the first conductor and the second conductor is disconnected;
the first conductor is a first metal guide sheet, and the second conductor comprises a second metal guide sheet and a metal conductor; the insulating elastic mechanism is arranged between the first metal guide sheet and the second metal guide sheet, and the second metal guide sheet is connected with the metal conductor;
the first metal guide sheet and the second metal guide sheet are horizontally arranged, and the first metal guide sheet is arranged above the second metal guide sheet; the section of the metal conductor is in an inverted L shape and is vertically arranged, and the metal conductor is arranged on one side of the second metal guide sheet; the insulating elastic mechanism is arranged perpendicular to the second metal guide sheet, namely the central shaft of the insulating elastic mechanism is perpendicular to the plane of the second metal guide sheet; the insulating elastic mechanism is supported in the middle of the first metal guide sheet;
under the condition that no article exists on the first metal guide sheet, the first metal guide sheet is connected with the metal conductor to realize the circuit conduction;
under the state that the first metal guide sheet is provided with the set weight object, the insulating elastic mechanism generates elastic deformation, so that the height of the first metal guide sheet is reduced, the first metal guide sheet is disconnected with the metal conductor, and the disconnection of a loop is realized.
In one embodiment of the present invention, in steps S1 and S2, the quality of each article at different time nodes is obtained by the pressure sensing device under each article.
An item management tracking analysis system based on molecular reaction mechanism, the management tracking analysis system comprising:
a first quality obtaining module for obtaining the quality m of the set object group at a first time node1；
A second quality obtaining module for obtaining the quality m of the set object group at a second time node2；
A quality difference obtaining module for obtaining the quality difference between the set object group at the second time node and the first time node according to the quality information obtained by the first quality obtaining module and the second quality obtaining module△m＝m2-m1；
The molecular reaction mechanism acquisition module is used for acquiring each molecular reaction mechanism possibly existing in each article in the set article group;
a mass ratio interval acquisition module for acquiring the mass ratio of the reaction product retained in each molecular reaction mechanism to the reactant in a set state according to each molecular reaction mechanism acquired by the molecular reaction mechanism acquisition module, and forming a mass ratio interval [ a ]1，a2](ii) a If the articles in the article group are set to be incapable of generating molecular reaction, recording the mass ratio interval of the product and the reactant in the set state as [1,1 ]]At this time a1＝a2＝1；
A retained substance mass acquisition module for acquiring the mass m of the corresponding retained substance in a set state after the molecular reaction3If there are unreacted groups, recording the mass m of the unreacted groups4；
A matching judgment module for judging the retention according to the quality difference Deltam and the quality ratio aMass m of the object3Whether it meets the set threshold interval [ a ]1*△m+m4-b，a2*△m+m4+b](ii) a Mass m3In the threshold interval, the articles are considered to be normally used; mass m3And if the current value is not in the threshold interval, the use is considered to be abnormal, wherein b is an allowable error threshold value.
As an embodiment of the present invention, the molecular reaction mechanism obtaining module obtains at least one reaction equation that may exist in the group of items and a corresponding product from a molecular reaction mechanism database; simultaneously obtaining the mass ratio interval of the product and the reactant in a set state [ a1，a2]。
In one embodiment of the present invention, it is set that the article group includes at least one article, a pressure sensing device is provided below each article, each pressure sensing device is connected to a corresponding data receiving device, and the data receiving device transmits data to the server for processing.
As an embodiment of the present invention, the pressure sensing device includes a power supply unit, a conductor switch, and an insulating elastic mechanism, wherein the power supply unit, the alarm device, and the conductor switch are connected in series by a wire, the data receiving device is connected to the pressure sensing device, and each series-connected portion of the pressure sensing device forms a loop;
the conductor switch comprises a first conductor and a second conductor; the first conductor is provided with a supporting platform for placing articles; under the condition that no article exists on the first conductor, a conductor switch consisting of the first conductor and the second conductor is closed; after the first conductor is provided with an article with set weight, a conductor switch consisting of the first conductor and the second conductor is disconnected;
the first conductor is a first metal guide sheet, and the second conductor comprises a second metal guide sheet and a metal conductor; the insulating elastic mechanism is arranged between the first metal guide sheet and the second metal guide sheet, and the second metal guide sheet is connected with the metal conductor;
the first metal guide sheet and the second metal guide sheet are horizontally arranged, and the first metal guide sheet is arranged above the second metal guide sheet; the section of the metal conductor is in an inverted L shape and is vertically arranged, and the metal conductor is arranged on one side of the second metal guide sheet; the insulating elastic mechanism is arranged perpendicular to the second metal guide sheet, namely the central shaft of the insulating elastic mechanism is perpendicular to the plane of the second metal guide sheet; the insulating elastic mechanism is supported in the middle of the first metal guide sheet;
under the condition that no article exists on the first metal guide sheet, the first metal guide sheet is connected with the metal conductor to realize the circuit conduction;
under the state that the first metal guide sheet is provided with the set weight object, the insulating elastic mechanism generates elastic deformation, so that the height of the first metal guide sheet is reduced, the first metal guide sheet is disconnected with the metal conductor, and the disconnection of a loop is realized.
As one embodiment of the invention, the quality of each article at different time nodes is obtained by a pressure sensing device below each article.
The invention has the beneficial effects that: the article management tracking analysis method and system based on the molecular reaction mechanism can accurately monitor the state of dangerous chemicals (and medicines, drugs easy to prepare and the like) in real time, improve the management efficiency, accurately predict related crimes, improve the force of fighting against crimes of the dangerous chemicals (and medicines, drugs easy to prepare and the like), reduce the related case handling force of public security or police and save the cost.
Drawings
Fig. 1 is a flowchart illustrating an article management tracking analysis method according to an embodiment of the invention.
Fig. 2 is a schematic diagram illustrating an exemplary composition of an article management tracking and analyzing system according to an embodiment of the present invention.
Detailed Description
Preferred embodiments of the present invention will be described in detail below with reference to the accompanying drawings.
For a further understanding of the invention, reference will now be made to the preferred embodiments of the invention by way of example, and it is to be understood that the description is intended to further illustrate features and advantages of the invention, and not to limit the scope of the claims.
The description in this section is for several exemplary embodiments only, and the present invention is not limited only to the scope of the embodiments described. It is within the scope of the present disclosure and protection that the same or similar prior art means and some features of the embodiments may be interchanged.
Referring to fig. 1, in an embodiment of the present invention, a method for managing, tracking and analyzing an article based on a molecular reaction mechanism includes:
step S1, obtaining the mass m of the set object group (the object group which takes one substance as the main reactant and also has other reactants together, the following definition) under the first time node1；
Step S2, obtaining the mass m of the set item group under the second time node2And obtaining the mass difference Deltam of the set article group under the second time node and the first time node2-m1；
Step S3, obtaining each molecular reaction mechanism possibly existing between each article in the set article group, obtaining the mass ratio of the remaining reaction product to the reactant in the set state under each molecular reaction mechanism, and forming the mass ratio interval [ a ] of the remaining reaction product to the reactant in the set state1，a2](ii) a If the articles in the article group can not generate molecular reaction, recording the mass ratio interval of the residual reaction product and the reactant in the set state as [1,1 ]]At this time a1＝a2＝1；
Step S4, obtaining the mass m of the corresponding residue in the set state after the molecular reaction3(ii) a If there are non-reacted groups of items, the mass m of the non-reacted groups of items is recorded4；
Step S5, judging the mass m according to the mass difference Deltam and the mass ratio interval3Whether or not within a set threshold interval [ a ]1*△m+m4-b，a2*△m+m4+b](ii) a Mass m3In the threshold interval, the articles are considered to be normally used; mass m3If the threshold value is not in the threshold value interval, the use is considered to be abnormal, wherein b is allowedAn error threshold.
In one embodiment of the present invention, the mass M1 of the reactant A before the reaction is started is monitored in step S1; in step S2, the mass of the reactant a after the end of the reaction is M2; in step S3, mass Δ M ═ M used for reactant a1-M2. Then, the amount of the reactant to participate in the reaction (the value of which should be within a set threshold from Δ M) is determined based on the mass M3 of the reaction product and a known reaction mechanism (usually, the reaction mechanism of an experiment is unique), and if the amount of the reactant to participate in the reaction is within the set threshold from Δ M, the reaction is considered normal, otherwise, the reaction is considered abnormal.
In an embodiment of the present invention, in the step S3, a molecular reaction mechanism of the molecular reaction to be performed is obtained, and in the reaction mechanism, the mass ratio of the remaining reaction product to the reactant in the set state is acThe mass ratio of the first substance b (the first substance means a reactant mainly participating in the reaction, hereinafter the same) to all the reactants is d%. In step S4, the mass m of the reaction residue after the reaction of the corresponding molecule is obtainedeConsumption m of the first substanceb. In step S5, the consumption m of the first substance is judgedbWhether it is in the set threshold interval [ m ]e*d％,me/ac*d％](ii) a If the consumption m of the first substancebIn a set threshold interval [ me*d％,me/ac*d％]If not, judging that the use is normal, otherwise, judging that the use is abnormal.
In an embodiment of the present invention, in the step S3, a molecular reaction mechanism of the molecular reaction to be performed is obtained, and in the reaction mechanism, the mass ratio of the remaining reaction product to the reactant in the set state is acThe mass ratio of the first substance b to all the reactants is d%, and the mass ratio of the i-th substance to all the reactants is f% (the i-th substance is the same reactant as the first substance b, and the same applies hereinafter). In step S4, the mass m of the reaction residue after the reaction of the corresponding molecule is obtainedeConsumption m of the first substancebConsumption m of i-th substance participating in the reactioni. In step S5, the consumption m of the first substance is judgedbWhether it is in the set threshold interval [ m ]e*d％,me/ac*d％](ii) a Determining the consumption m of the i-th substanceiWhether it is in the set threshold interval [ m ]e*f％,me/ac*f％](ii) a If the consumption m of the first substancebIn a set threshold interval [ me*d％,me/ac*d％]And the consumption m of the i-th substanceiIn a set threshold interval [ me*f％,me/ac*f％]If not, judging that the use is normal, otherwise, judging that the use is abnormal.
In one embodiment of the present invention, in step S3, at least one reaction equation that may exist in the item group and its corresponding product are obtained from a molecular reaction mechanism database; simultaneously obtaining the mass ratio interval of the product and the reactant in a set state [ a1i，a2i]。
In an embodiment of the invention, the method for tracking and analyzing article management further includes a step of detecting the attributes (such as content, concentration, etc.) of each substance in the substance group before and after the detection reaction.
In an embodiment of the present invention, in steps S1 and S2, it is set that the article group includes at least one article, a pressure sensing device is disposed under each article, each pressure sensing device is connected to a corresponding data receiving device, and the data receiving device sends data to the server for processing.
In an embodiment of the present invention, in steps S1 and S2, the quality of each article at different time nodes is obtained by the pressure sensing device under each article.
The invention discloses an article management tracking analysis system based on a molecular reaction mechanism, which comprises: the device comprises a first mass acquisition module 1, a second mass acquisition module 2, a mass difference acquisition module 3, a molecular reaction mechanism acquisition module 4, a mass ratio interval acquisition module 5 of substances before and after reaction, a reserved substance mass acquisition module 6 and a matching judgment module 7.
The first quality obtaining module 1 is used for obtaining the quality m of the set object group at the first time node1(ii) a In one embodiment of the present invention, the firstThe quality acquisition module 1 acquires the quality of the set group of articles at a set time before the reaction. In one embodiment of the invention, a developer takes a mass m1The group of items of (1).
The second quality obtaining module 2 is used for obtaining the quality m of the set object group at the second time node2(ii) a In an embodiment of the present invention, the second quality obtaining module 2 obtains the quality of the set group of articles at the set time after the reaction. In an embodiment of the invention, the quality of use of a developer is m1The total mass of the reacted substances and the substances participating in the reaction after the experiment is m2。
The quality difference obtaining module 3 is configured to obtain a quality difference Δ m between a second time node and a first time node of a set article group according to the quality information obtained by the first quality obtaining module 1 and the second quality obtaining module 22-m1. In an embodiment of the present invention, the mass difference obtaining module 3 is used for obtaining the mass difference of the total amount of the substances before and after the set reaction.
The molecular reaction mechanism acquiring module 4 is used for acquiring each molecular reaction mechanism which may exist in each article in the set article group. In an embodiment of the present invention, the molecular reaction mechanism obtaining module obtains at least one reaction equation that may exist in the group of items and a corresponding product from a molecular reaction mechanism database; simultaneously obtaining the mass ratio interval of the product and the reactant in a set state [ a1，a2]。
The mass ratio interval acquisition module 5 is used for acquiring the mass ratio of the reaction product retained in each molecular reaction mechanism to the reactant in a set state according to each molecular reaction mechanism acquired by the molecular reaction mechanism acquisition module, and forming a mass ratio interval [ a ]1，a2]. In one embodiment of the present invention, if the articles in the article group are set to be incapable of molecular reaction with each other, the mass ratio interval of the product and the reactant in the set state is recorded as [1,1 ]]At this time a1＝a2＝1。
Model for obtaining quality of reserved materialThe block 6 is used for obtaining the mass m of the corresponding reserved substance in a set state after the molecular reaction3If there are unreacted groups, recording the mass m of the unreacted groups4. In one embodiment of the invention, the mass of the retentate is obtained in the dry state.
The matching judgment module 7 is used for judging the mass m of the reserved object according to the mass difference Delta m and the mass ratio a3Whether it meets the set threshold interval [ a ]1*△m+m4-b，a2*△m+m4+b](ii) a Mass m3In the threshold interval, the articles are considered to be normally used; mass m3And if the current value is not in the threshold interval, the use is considered to be abnormal, wherein b is an allowable error threshold value.
In an embodiment of the invention, the article management tracking analysis system further includes a substance detection module for detecting attributes (such as content, concentration, etc.) of each substance in the substance group before and after the reaction.
In an embodiment of the present invention, the set of articles includes at least one article, a pressure sensing device is disposed below each article, each pressure sensing device is connected to a corresponding data receiving device, and the data receiving device sends data to the server for processing.
In an embodiment of the present invention, the pressure sensing device includes a power supply unit, a conductor switch, and an insulating elastic mechanism, wherein the power supply unit, the alarm device, and the conductor switch are connected in series through a wire, the data receiving device is connected to the pressure sensing device, and each series-connected portion of the pressure sensing device forms a loop. The pressure sensing device can adopt a utility model applied by the applicant in 2018, namely a laboratory medicine use monitoring system and an article use monitoring system, and the patent number of the system is 201820273806.1.
The conductor switch comprises a first conductor and a second conductor; the first conductor is provided with a supporting platform for placing articles; under the condition that no article exists on the first conductor, a conductor switch consisting of the first conductor and the second conductor is closed; after the first conductor is provided with the object with the set weight, the conductor switch consisting of the first conductor and the second conductor is disconnected. The first conductor is a first metal guide sheet, and the second conductor comprises a second metal guide sheet and a metal conductor; the insulating elastic mechanism is arranged between the first metal guide sheet and the second metal guide sheet, and the second metal guide sheet is connected with the metal conductor. The first metal guide sheet and the second metal guide sheet are horizontally arranged, and the first metal guide sheet is arranged above the second metal guide sheet; the section of the metal conductor is in an inverted L shape and is vertically arranged, and the metal conductor is arranged on one side of the second metal guide sheet; the insulating elastic mechanism is arranged perpendicular to the second metal guide sheet, namely the central shaft of the insulating elastic mechanism is perpendicular to the plane of the second metal guide sheet; the insulating elastic mechanism is supported in the middle of the first metal guide sheet. And under the condition that no article exists on the first metal guide sheet, the first metal guide sheet is connected with the metal conductor to realize the loop conduction. Under the state that the first metal guide sheet is provided with the set weight object, the insulating elastic mechanism generates elastic deformation, so that the height of the first metal guide sheet is reduced, the first metal guide sheet is disconnected with the metal conductor, and the disconnection of a loop is realized.
The invention monitors the mass change of a main reactant by a weighing method in a certain laboratory, records the mass change of other reactants by weighing, and judges whether the reaction is normal or not within an error range according to the mechanism of a molecular reaction formula. In fact, whether the mass before and after the reaction is conserved or not is judged to be abnormal if a large error occurs; thereby monitoring the use of the medication. Then, the use of the medicine A in a plurality of laboratories is recorded to form a reticular distribution diagram. Therefore, whether the reactant A is used by bad molecules for producing various dangerous chemicals (including but not limited to drugs, drugs easy to prepare drugs and the like) is predicted, and crime record monitoring and prevention are achieved.
For the chemical reaction m A + n B + e C → f D + h E + j F
Assume in the above reaction that a is what we want to monitor and record (including but not limited to drugs, drugs susceptible to drug abuse, etc.). A in this patent has a wide variety of reaction possibilities, and A is used below1、A2、A3、A4… to represent a in the same physical location, different reaction possibilities, depending on the molecular reaction theory,corresponding to consumption of different other reactants B1、B2、B3、B4…,C1、C2、C3、C4…, to give a theoretical calculated amount of the corresponding reaction product D1、D2、D3、D4…,E1、E2、E3、E4…,F1、F2、F3、F4… corresponding to the following molecular reaction mechanism
m1 A+n1 B+e1 C→f1 D+h1 E+j1 F
m2 A+n2 B+e2 C→f2 D+h2 E+j2 F
m3 A+n3 B+e3 C→f3 D+h3 E+j3 F
m4 A+n4 B+e4 C→f4 D+h4 E+j4 F
In an embodiment of the present invention, the mass of each article at different time nodes is obtained by the pressure sensing device under each article.
In one embodiment of the present invention, the method and system are used for monitoring methamphetamine (methamphetamine) and its preparation material, wherein the molecular formula of methamphetamine is C10H15The structural formula of N, methamphetamine is:
the first synthetic route is as follows:
(1) borch reductive amination: the reduction amination reaction of the phenyl acetone and methylamine is carried out in the presence of a reducing agent (Al/Hg) to obtain the methamphetamine.
(2) Leuckart synthesis: the phenyl acetone generates N-formyl methyl amphetamine under the action of N-methylformamide, and then the methyl amphetamine is obtained by hydrolysis under acidic conditions.
Secondly, the purity of each raw material in the reaction is as follows:
purity of phenyl acetone (first-order easy-to-prepare chemicals): 99 percent;
methylamine hydrochloride purity: 98 percent;
purity of aluminum foil: 99 percent;
purity of mercuric chloride: 99 percent;
purity of N-methylformamide: 99 percent;
37% hydrochloric acid;
reagents were from Sigma-Aldrich.
Thirdly, the conventional yield of the reaction:
by adopting a Borch reductive amination method: raw materials of aluminum foil (2.9g), mercuric chloride (0.067g,0.247mmol), methylamine hydrochloride (7.2g,107mmol) and phenyl acetone (5.4mL,40.2mmol) react to synthesize 4.1g of a crude product of methamphetamine, wherein the total yield is 69%;
adopts a Leuckart synthesis method: the starting materials, phenyl acetone (5.4mL,40.2mmol), N-methyl formamide (13.4mL,229mmol), 37% hydrochloric acid (10.7mL,0.004mmol) were reacted to synthesize 2.5g of crude methamphetamine product in 42% overall yield.
The method and the system of the invention are used for obtaining the weight of the raw materials and the weight of the reacted substances and judging whether the weight of the reacted substances is in a set range.
Fourthly, main impurities and reaction byproducts in the product;
fifth, the physicochemical properties of the raw materials
In one embodiment of the present invention, the methods and systems of the present invention are used to monitor the assimilation of androgenic steroids (androgynosaurs). The molecular formula of the male nandrolone is C19H30O2The chemical structural formula of androsaterone:
one, synthetic route
The synthesis route takes 3, 17-diketone-androstane-4-alkene (androstenedione-4 AD)1 as a raw material, pyridine hydrobromide and triethyl orthoformate are added into ethanol as a solvent, and 3-ethoxy-androstane-3, 5-diene-17 ketone 2 is obtained through selective etherification reaction; then reducing the mixture by potassium borohydride in methanol as a solvent at low temperature, and hydrolyzing the reduced mixture by hydrochloric acid to obtain 17 beta-hydroxy-androst-4-ene-3-one (testosterone) 4; then adding p-toluenesulfonic acid and ethylene glycol into benzene as a solvent to react with ketal to obtain 3,3- (ethylenedioxy) -androstane-5-ene-17 beta-alcohol 5; then carrying out Pd/C catalytic hydrogenation in isopropanol serving as a solvent under an alkaline condition to obtain 3,3- (ethylenedioxy) -5 alpha-androstane-17 beta-alcohol 6; finally, the 17 beta-hydroxyl-5 alpha-androstane-3-ketone (androsterone) 7 is obtained by hydrolysis in acetone as solvent through hydrochloric acid.
Secondly, the purity of each raw material in the reaction is as follows:
androstenedione (4AD) purity: analytical pure (AR);
other reagents: triethyl orthoformate, pyridine hydrobromide, potassium borohydride, p-toluenesulfonic acid, and the like are all analytically pure (AR).
Thirdly, the conventional yield of the reaction:
1. raw material 4AD (20g,69mmol), ethanol (24mL), triethyl orthoformate (13g,87.8mmol), and pyridine hydrobromide (2g,12.6mmol) were reacted to synthesize 19.2g of Compound 2, yield 96%, purity 98.5%;
2. compound 2(20g,63.6mmol), methanol (240g,7.5mol), potassium borohydride (2.4g,44.4mmol), and sodium hydroxide solution (2g/6mL) were reacted and synthesized, followed by hydrolysis and purification to give 18.1g of Compound 4, yield 91.5%, purity 97.5%;
3. cyclohexane (500mL), triethyl orthoformate (183mL,110mmol), ethylene glycol (86.3mL) and p-toluenesulfonic acid (0.9g,4.9mmol) react to synthesize 65.9g of 1, 2-bis (1, 3-dioxolane-2-oxy) ethane- - -water reducer with the yield of 62%;
4. compound 4(20g,69.5mmol), ethylene glycol (54mL), benzene (300mL), p-toluenesulfonic acid (0.25g,1.55mmol), and a water reducing agent (14.3g,69.5mmol) were reacted and synthesized, followed by hydrolysis and purification to give 19.9g of Compound 5, yield 86%, purity 98%;
5. compound 5(20g,60.2mmol), methanol (200mL), KOH (6.5g,60.2mmol), Pd/C (0.16g,0.75mmol) were reacted under 3MPa of hydrogen pressure and synthesized, followed by hydrolysis and purification to give compound 6 in a yield of 81%;
6. hydrolyzing the compound 6(20g) and acetone (200mL) under an acidic condition to obtain the androsterone 7 with the yield of 93.5 percent;
the method and the system of the invention are used for obtaining the weight of the raw materials and the weight of the reacted substances and judging whether the weight of the reacted substances is in a set range.
Fourthly, main impurities and reaction byproducts in the product:
the by-products of the products synthesized by the various methods are mainly diastereoisomers of the products, and the literature reports thereof are less.
Fifth, the physicochemical properties of the raw materials
In one embodiment of the present invention, the method and system of the present invention is used to monitor barbiturates (phenobarbital). Phenobarbital has the molecular formula C12H12N2O3The chemical structural formula of phenobarbital is as follows:
one, synthetic route
The method takes ethyl phenylacetate as a raw material, and the ethyl phenylacetate and diethyl carbonate are subjected to Claisen ester condensation reaction under the catalysis of sodium ethoxide, and then ethyl is introduced through alkylation so as to obtain 2-diethyl phenylmalonate; finally, the product is condensed with urea and then acidified to obtain the phenobarbital.
Secondly, the purity of each raw material in the reaction
Reagents such as ethyl phenylacetate and diethyl carbonate were all analytically pure (AR).
Thirdly, the conventional yield of the reaction:
synthesis of diethyl phenylethylmalonate: ethyl phenylacetate (16.4g,0.1mol), diethyl carbonate (17.7g,0.15mol), absolute ethanol (100mL), sodium (3.5g,0.15mol), bromoethane (16.2g,0.15mol) in a total yield of 83.4%;
synthesis of phenobarbital: diethyl phenylethylmalonate (52.8g,0.2mol), urea (14.0g,0.23mol), reacted to synthesize 35.8g of product, in 77.2% overall yield.
The method and the system of the invention are used for obtaining the weight of the raw materials and the weight of the reacted substances and judging whether the weight of the reacted substances is in a set range.
Fourthly, main impurities and reaction byproducts in the product:
fifth, the physicochemical properties of the raw materials
In one embodiment of the present invention, the method and system of the present invention is used to monitor the presence of cyclamate (mescaline). Molecular formula of meskaline C11H17NO3The chemical structural formula of mescaline:
one, synthetic route
The reaction route firstly uses 3,4, 5-trimethoxybenzaldehyde to react with nitromethane to generate 1-nitro-2- (3,4, 5-trimethoxyphenyl) ethylene, and then the 1-nitro-2- (3,4, 5-trimethoxyphenyl) ethylene is reduced by lithium aluminum hydride to generate 3,4, 5-trimethoxyphenethylamine hydrochloride (mescaline).
Secondly, the purity of each raw material in the reaction is as follows:
all reagents in this reaction were analytically pure (AR).
Thirdly, the conventional yield of the reaction:
synthesis of 1-nitro-2- (3,4, 5-trimethoxyphenyl) ethylene: raw materials of 3,4, 5-trimethoxybenzaldehyde (66.7g,0.34mol), nitromethane (54mL), ammonium acetate (25g) and glacial acetic acid (150mL) react to synthesize 60.0g of a crude product, and the yield is 73.8%;
synthesis of 3,4, 5-trimethoxyphenethylamine hydrochloride (mescalin): 1-nitro-2- (3,4, 5-trimethoxyphenyl) ethylene (5g) and lithium aluminum hydride (10g) as raw materials were reacted to synthesize 3.8g of 3,4, 5-trimethoxyphenethylamine hydrochloride (mescaline) in 78% yield.
The method and the system of the invention are used for obtaining the weight of the raw materials and the weight of the reacted substances and judging whether the weight of the reacted substances is in a set range.
Fourthly, main impurities and reaction byproducts in the product:
the by-products of the reaction are mainly nitro compounds reduced only by double bonds.
Fifthly, the physical and chemical properties of the raw materials are as follows:
in one embodiment of the invention, the methods and systems of the invention are used to monitor the treatment of schizophrenia medication (clozapine). Clozapine has the formula C18H19ClN4The chemical structural formula of clozapine:
the first synthetic route is as follows:
the reaction route firstly uses 2, 5-dichloronitrobenzene and o-aminobenzoic acid to obtain 2- (C) under the action of anhydrous potassium carbonate through condensation reaction4-chloro-2-nitroanilino) benzoic acid, using hydrazine hydrate/ferric trichloride to make catalytic reduction to obtain 2- (2-amino-4-chloroanilino) benzoic acid, then using polyphosphoric acid to make catalytic ring-closure in xylene to obtain 8-chloro-5, 10-dihydro-11H-dibenzo [ b, e][1,4]Dinitrogen
-11-ketone, and finally condensing with N-methyl piperazine under the action of titanium tetrachloride to obtain clozapine.
Secondly, the purity of each raw material in the reaction is as follows:
all reagents in this reaction were analytically pure (AR).
Thirdly, the conventional yield of the reaction:
synthesis of 2- (4-chloro-2-nitroanilino) benzoic acid: raw materials of 2, 5-dichloronitrobenzene (154g,0.8mol), anthranilic acid (132g,0.96mol), anhydrous potassium carbonate (176g,1.26mol) and N, N-dimethylformamide (300mL) react to synthesize 202g of product with the yield of 86%;
synthesis of 2- (2-amino-4-chloroanilino) benzoic acid: 2- (4-chloro-2-nitroanilino) benzoic acid (150g,0.51mol), activated carbon (15g), ferric trichloride hexahydrate (5g,0.018mol), absolute ethyl alcohol (900mL), hydrazine hydrate (102mL,1.78mol) to synthesize 106g of product with a yield of 78%;
8-chloro-5, 10-dihydro-11H-dibenzo [ b, e][1,4]Dinitrogen
-synthesis of 11-ketones: raw materials of 2- (2-amino-4-chloroanilino) benzoic acid (100g,0.38mol), xylene (450mL) and polyphosphoric acid (2mL,0.012mol) react to synthesize 76g of crude product, and the yield is 82%;
synthesis of clozapine: starting material 8-chloro-5, 10-dihydro-11H-dibenzo [ b, e ]][1,4]Dinitrogen
-11-ketone (70g,0.29mol), titanium tetrachloride (32mL,0.29mol), N-methylpiperazine (190mL,1.71mol) reacted to synthesize 74g of product in 78.1% yield.
The method and the system of the invention are used for obtaining the weight of the raw materials and the weight of the reacted substances and judging whether the weight of the reacted substances is in a set range.
Fourthly, impurities and reaction byproducts in the product
Fifth, the physicochemical properties of the raw materials
In summary, the article management tracking analysis method and system based on the molecular reaction mechanism provided by the invention can accurately monitor the state of the hazardous chemical substance (and the drug, the drug-prone chemical substance, etc.) in real time, improve the management efficiency, accurately predict the relevant crimes, improve the force of fighting against crimes of the hazardous chemical substance (and the drug, the drug-prone chemical substance, etc.), reduce the relevant case handling force of public security or police, and save the cost.
The description and applications of the invention herein are illustrative and are not intended to limit the scope of the invention to the embodiments described above. Variations and modifications of the embodiments disclosed herein are possible, and alternative and equivalent various components of the embodiments will be apparent to those skilled in the art. It will be clear to those skilled in the art that the present invention may be embodied in other forms, structures, arrangements, proportions, and with other components, materials, and parts, without departing from the spirit or essential characteristics thereof. Other variations and modifications of the embodiments disclosed herein may be made without departing from the scope and spirit of the invention.
Claims (10)
1. An article management tracking analysis method based on a molecular reaction mechanism is characterized by comprising the following steps:
step S1, obtaining the mass m of the set article group under the first time node1；
Step S2, obtaining the mass m of the set item group under the second time node2And the quality difference between the set article group at the second time node and the set article group at the first time node is obtained△m＝m2-m1；
Step S3, obtaining each molecular reaction mechanism possibly existing between each article in the set article group, obtaining the mass ratio of the remaining reaction product to the reactant in the set state under each molecular reaction mechanism, and forming the mass ratio interval [ a ] of the remaining reaction product to the reactant in the set state1，a2](ii) a If the articles in the article group can not generate molecular reaction, recording the mass ratio interval of the residual reaction product and the reactant in the set state as [1,1 ]]At this time a1＝a2＝1；
Step S4, obtaining the mass m of the corresponding residue in the set state after the molecular reaction3(ii) a If there are non-reacted groups of items, the mass m of the non-reacted groups of items is recorded4；
Step S5, according to the quality difference△m to mass ratio interval, judging mass m3Whether or not within a set threshold interval [ a ]1*△m+m4-b，a2*△m+m4+b](ii) a Mass m3In the threshold interval, the articles are considered to be normally used; mass m3And if the current value is not in the threshold interval, the use is considered to be abnormal, wherein b is an allowable error threshold value.
2. The method for item management tracking analysis based on molecular reaction mechanism according to claim 1, wherein:
in step S3, a molecular reaction mechanism of the molecular reaction to be performed is obtained, and the mass ratio of the remaining reaction product to the reactant in the set state is acThe mass ratio of the first substance b to all reactants is d percent, and the mass ratio of the ith substance to all reactants is f percent;
in step S4, the mass m of the reaction residue after the reaction of the corresponding molecule is obtainedeConsumption m of the first substancebConsumption m of i-th substance participating in the reactioni；
In step S5, the consumption m of the first substance is judgedbWhether it is in the set threshold interval [ m ]e*d％,me/ac*d％](ii) a Determining the consumption m of the i-th substanceiWhether it is in the set threshold interval [ m ]e*f％,me/ac*f％](ii) a If the consumption m of the first substancebIn a set threshold interval [ me*d％,me/ac*d％]And the consumption m of the i-th substanceiIn a set threshold interval [ me*f％,me/ac*f％]If not, judging that the use is normal, otherwise, judging that the use is abnormal.
3. The method for item management tracking analysis based on molecular reaction mechanism according to claim 1, wherein:
in step S3, at least one reaction equation that may exist in the article group and its corresponding product are obtained from a molecular reaction mechanism database; simultaneously obtaining the mass ratio interval of the product and the reactant in a set state [ a1，a2]。
4. The method for item management tracking analysis based on molecular reaction mechanism according to claim 1, wherein:
step S1 and step S2, it is set that the article group includes at least one article, a pressure sensing device is arranged below each article, each pressure sensing device is connected with a corresponding data receiving device, and the data receiving device sends data to a server for processing; and acquiring the quality of each article under different time nodes by the pressure sensing device below each article.
5. The method for item management tracking analysis based on molecular reaction mechanism as claimed in claim 4, wherein:
the pressure sensing device comprises a power supply unit, a conductor switch and an insulating elastic mechanism, wherein the power supply unit, the alarm device and the conductor switch are connected in series through a lead, the data receiving device is connected with the pressure sensing device, and the parts of the pressure sensing device which are connected in series form a loop;
the conductor switch comprises a first conductor and a second conductor; the first conductor is provided with a supporting platform for placing articles; under the condition that no article exists on the first conductor, a conductor switch consisting of the first conductor and the second conductor is closed; after the first conductor is provided with an article with set weight, a conductor switch consisting of the first conductor and the second conductor is disconnected;
the first conductor is a first metal guide sheet, and the second conductor comprises a second metal guide sheet and a metal conductor; the insulating elastic mechanism is arranged between the first metal guide sheet and the second metal guide sheet, and the second metal guide sheet is connected with the metal conductor;
the first metal guide sheet and the second metal guide sheet are horizontally arranged, and the first metal guide sheet is arranged above the second metal guide sheet; the section of the metal conductor is in an inverted L shape and is vertically arranged, and the metal conductor is arranged on one side of the second metal guide sheet; the insulating elastic mechanism is arranged perpendicular to the second metal guide sheet, namely the central shaft of the insulating elastic mechanism is perpendicular to the plane of the second metal guide sheet; the insulating elastic mechanism is supported in the middle of the first metal guide sheet;
under the condition that no article exists on the first metal guide sheet, the first metal guide sheet is connected with the metal conductor to realize the circuit conduction;
under the state that the first metal guide sheet is provided with the set weight object, the insulating elastic mechanism generates elastic deformation, so that the height of the first metal guide sheet is reduced, the first metal guide sheet is disconnected with the metal conductor, and the disconnection of a loop is realized.
6. An article management tracking analysis system based on molecular reaction mechanism, characterized in that the management tracking analysis system comprises:
a first quality obtaining module for obtaining the quality m of the set object group at a first time node1；
A second quality obtaining module for obtaining the quality m of the set object group at a second time node2；
A quality difference obtaining module for obtaining the quality of the set object group at the second time node and the first time node according to the quality information obtained by the first quality obtaining module and the second quality obtaining moduleDifference in volume△m＝m2-m1；
The molecular reaction mechanism acquisition module is used for acquiring each molecular reaction mechanism possibly existing in each article in the set article group;
a mass ratio interval acquisition module for acquiring the mass ratio of the reaction product retained in each molecular reaction mechanism to the reactant in a set state according to each molecular reaction mechanism acquired by the molecular reaction mechanism acquisition module, and forming a mass ratio interval [ a ]1，a2](ii) a If the articles in the article group are set to be incapable of generating molecular reaction, recording the mass ratio interval of the product and the reactant in the set state as [1,1 ]]At this time a1＝a2＝1；
A retained substance mass acquisition module for acquiring the mass m of the corresponding retained substance in a set state after the molecular reaction3If there are unreacted groups, recording the mass m of the unreacted groups4；
A matching judgment module for judging quality difference△m to mass ratio a, and determining the mass m of the remaining substance3Whether it meets the set threshold interval [ a ]1*△m+m4-b，a2*△m+m4+b](ii) a Mass m3In the threshold interval, the articles are considered to be normally used; mass m3And if the current value is not in the threshold interval, the use is considered to be abnormal, wherein b is an allowable error threshold value.
7. The system for item management tracking analysis based on molecular reaction mechanism according to claim 6, wherein:
the molecular reaction mechanism acquisition module acquires at least one reaction equation possibly existing in the article group and a corresponding product from a molecular reaction mechanism database; simultaneously obtaining the mass ratio interval of the product and the reactant in a set state [ a1，a2]。
8. The system for item management tracking analysis based on molecular reaction mechanism according to claim 6, wherein:
the set article group comprises at least one article, a pressure sensing device is arranged below each article, each pressure sensing device is connected with a corresponding data receiving device, and the data receiving devices send data to the server for processing.
9. The system for item management tracking analysis based on molecular reaction mechanism according to claim 8, wherein:
the pressure sensing device comprises a power supply unit, a conductor switch and an insulating elastic mechanism, wherein the power supply unit, the alarm device and the conductor switch are connected in series through a lead, the data receiving device is connected with the pressure sensing device, and the parts of the pressure sensing device which are connected in series form a loop;
the conductor switch comprises a first conductor and a second conductor; the first conductor is provided with a supporting platform for placing articles; under the condition that no article exists on the first conductor, a conductor switch consisting of the first conductor and the second conductor is closed; after the first conductor is provided with an article with set weight, a conductor switch consisting of the first conductor and the second conductor is disconnected;
the first conductor is a first metal guide sheet, and the second conductor comprises a second metal guide sheet and a metal conductor; the insulating elastic mechanism is arranged between the first metal guide sheet and the second metal guide sheet, and the second metal guide sheet is connected with the metal conductor;
the first metal guide sheet and the second metal guide sheet are horizontally arranged, and the first metal guide sheet is arranged above the second metal guide sheet; the section of the metal conductor is in an inverted L shape and is vertically arranged, and the metal conductor is arranged on one side of the second metal guide sheet; the insulating elastic mechanism is arranged perpendicular to the second metal guide sheet, namely the central shaft of the insulating elastic mechanism is perpendicular to the plane of the second metal guide sheet; the insulating elastic mechanism is supported in the middle of the first metal guide sheet;
under the condition that no article exists on the first metal guide sheet, the first metal guide sheet is connected with the metal conductor to realize the circuit conduction;
under the state that the first metal guide sheet is provided with the set weight object, the insulating elastic mechanism generates elastic deformation, so that the height of the first metal guide sheet is reduced, the first metal guide sheet is disconnected with the metal conductor, and the disconnection of a loop is realized.
10. The system for item management tracking analysis based on molecular reaction mechanism according to claim 6, wherein:
and acquiring the quality of each article under different time nodes by the pressure sensing device below each article.
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