CN103055541A - Method for establishing and using networked separation and purification method database and instrument thereof - Google Patents
Method for establishing and using networked separation and purification method database and instrument thereof Download PDFInfo
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Abstract
The invention discloses a method for establishing and using a networked and shared separation and purification method database and an instrument thereof. In an embodiment, a chromatographic instrument is provided for implementing separation and/or purification of a target compound system. The chromatographic instrument comprises a communication unit and a control unit, wherein the communication unit is used for communicating with a terminal device and a networked database server; and the control unit is used for controlling the communication unit to receive the feature information about the target compound system from the terminal device and retrieve and download separation and purification method data records matched with the feature information of the target compound system from the separation and purification method database in the networked database server, and the chromatographic instrument can implement separation and/or purification of the target compound system according to the separation and purification method data records. The invention further provides a method and a computer program for implementing separation and/or purification of the target compound system by utilizing the chromatographic instrument.
Description
Technical field
The present invention relates to chromatographic technique and instrument thereof.
Background technology
The separating mechanism of chromatography (Chromatography claims again chromatography) is based in the mixture each component to the difference of two-phase affinity.Chromatography utilizes different material in the selective distribution of different phase, with mobile phase (Mobile Phase) mixture in the fixing phase (Stationary Phase) is carried out wash-out, materials different in the mixture can be moving along fixed phase drift with different speed, finally reaches the effect of separation.Chromatographic process is that the molecule of each component in the mixture is in mobile phase and the fixing alternate repeatedly process of " distribution ".For example, as mobile phase, liquid chromatography uses liquid as mobile phase to gas chromatography with gas.The scholar M.C. thatch that Russianized in 1903 dimension the first chief executive of Special Administrative Region first with liquid chromatography for separating of chlorophyll.
Different according to purposes, chromatography is divided into again analyzes chromatogram and preparative chromatography.The purpose of analyzing chromatogram is the content that analyzes a kind of in the mixture (perhaps several) pure material, and the purpose of preparative chromatography is to obtain pure material from mixture.The sample size of analyzing chromatogram is increased, and the process that draws simultaneously a large amount of desired substance (cut) just can be called preparative chromatography.
At present fast liquid chromatography (Flash Chromatography) technology in the organic synthesis laboratory extensive use belongs to a kind of of preparative chromatography, and it at first proposes and in addition perfect at the W.Clark Still by Columbia Univ USA in 1978.Compare traditional liquid chromatogram isolation technics, fast liquid chromatography uses the silica filler chromatographic column than small particle diameter, carries out quick separation and the purifying of target compound under certain pressure, and efficient is higher.
Using chromatographic technique that target compound is carried out separation and purification is that each organic synthesis personnel must grasp and basic fundamental used in everyday and means.Generally can use the chromatographic column of unlike material manually to load chromatographic column to carry out separation and purification, perhaps can use the preparing chromatography system of automation to carry out the separation and purification of compound.Product based on the fast liquid chromatography technology is widely used in market at present.By the development of hardware and software technology, the automaticity of modern fast liquid chromatography system is very high, in case after purification condition was determined, the user only need carry out separation and/or the purifying that shirtsleeve operation just can be finished target compound.
The liquid phantom preparing chromatogram system generally comprises chromatogram pump system, chromatogram column system, detector system, fraction collector system and computer control managing system.For example, the software function of liquid phantom preparing chromatogram system comprises according to thin-layer chromatography (TLC) generation gradient method, and advises the sample size of pillars according to different sample separation degree; Go out the peak situation from the duckpin gradient elution and the degree amplification method etc. such as automatically generate.The hardware capability of liquid phantom preparing chromatogram system comprises that binary or quaternary gradient, variable wavelength or automatic scan, ELSD detect (evaporative light-scattering detection), solvent-monitoring, auto injection, pipeline solvent and dry up etc.
Particularly, as example, for the liquid phantom preparing chromatogram instrument, the user at first determines solvent species (system) that the Rf value (being Rf value) of target compound and contiguous impurity compound and lock out operation are required and the ratio of different solvents by a series of TLC experiment, and a corresponding operation information is inputted liquid chromatograph.Difference according to the automation equipment degree, chromatograph provides the applied sample amount (for reference) of chromatographic column under selected condition of different size at this moment, after the user selected chromatographic column according to applied sample amount, chromatograph generally can generate a suitable gradient elution method automatically.Next, the flow velocity of user selection or setting chromatogram pump, collection wavelength, detection wavelength, collection mode, collecting frame type isochrome spectrometer running parameter.Then, chromatograph carries out the separation and purification operation according to selected running parameter.At last, chromatograph can be preserved this isolation and purification method in local hard drive by prompting user, generally preserves in the mode of file.
Yet, although existing liquid chromatogram isolation technics and instrument automaticity thereof are very high, but the user still needs to possess the chromatogram basic theoretical knowledge and carries out the essential information that a series of experiment could be determined the target compound separation and purification, such as dicyandiamide solution, Rf value etc.After separation and purification finished, the isolation and purification method of this target compound generally was kept in the separate unit liquid chromatograph in order to check for this chromatographic user in the future, but can not be shared use by the user in its hetero-organization.Different user is in the same or similar target compound of separation and purification, because isolating and can not sharing of separation and purification information generally all needs to re-start experiment to determine the essential information of separation and purification, this causes the duplication of labour and causes the wasting of resources.
Application No. US 2008/0179251 A1 has described a kind of Apparatus and method for that environmental analysis or chromatogram arrangement are carried out wireless monitor and control, and this liquid chromatographic system comprises: chromatographic column, column fixer, detector, controller and a plurality of RFID(radio frequency identification system).RFID and controller communication, and be installed in the information such as history that cooperation RFID on other assemblies is responsible for providing assembly, parameter.Simultaneously, RFID also collects the sensor information that is associated with the liquid chromatogram operation, and stores and send this information.
Application No. US 2012/0096919 A1 has described a kind of liquid chromatography device, and it can be controlled so as to carries out by one group of target component and the corresponding defined chromatographic process of object run rules sequence.This equipment comprises method performance element, determining unit and adjustment unit.The method performance element is by using this group target component and moving corresponding object run rules sequence and carry out chromatographic process in chromatograph; Determining unit determines the actual result of this chromatographic process and the deviation between the re-set target result, wherein the re-set target result has represented the result that this liquid chromatography device obtains in the ideal situation, and actual result has represented the result that this liquid chromatography device obtains under actual conditions; The determined deviation of adjustment unit foundation is adjusted the one or more operational attribute of liquid chromatography device, thereby in the difference that guarantees to compensate in the constant situation of chromatographic process between actual result and the re-set target result.
US Patent No. 7686959 B2 have described the method and apparatus of a kind of control chromatogram (especially fast liquid chromatography) condition.The method is carried out compound separation by column chromatography, its flow process comprises the TLC retention factors of determining at least target compound and contiguous compound, regulation sample load capacity and gradient elution mode, and then target compound is separated because of different in kind with contiguous compound.By selecting chromatographic system and applied sample amount parameter, target compound can obtain satisfied separation.
US Patent No. 7169308 B2 have described a kind of liquid chromatogram control appliance, comprise measured value memory cell, Rf value variation ratio memory cell, contribution calcutation unit and mixed proportion control module.The measured value memory cell is used for the retention factors Rf value that the stored sample component obtains when chromatographic sheet uses certain polarity mobile phase to separate; Rf value variation ratio memory cell is used for the stored sample component along with the mobile phase mixed proportion changes and the Rf variation ratio value of generation; The contribution calcutation unit changes the mixed proportion that ratio value is determined the required mobile phase of sample separation according to the Rf that stores in the Rf value of storing in the measured value memory cell and the Rf value variation ratio memory cell; The mixed proportion control module is used for the signal of control mobile phase mixed proportion according to the result of calculation output of contribution calcutation unit.
Canada (Advanced Chemistry Development company of senior chemical Development Co., Ltd, be ACD/Labs) the separation method database that can retrieve by the internet is provided, the user can be with reference to its separation method that provides when carrying out separation and purification.
This area needs to accumulate more efficient, easily and to share chromatographic technique and the device of the isolation and purification method knowledge of using target compound.
Summary of the invention
The objective of the invention is sharing of realize target compound separation purification process and use by the isolation and purification method database of sharing with a kind of chromatograph and a kind of networking.
The characteristic information that the user inputs the target compound system just can be retrieved isolation and purification method data record with the characteristic information coupling of this target compound system by this chromatograph from this isolation and purification method database, this chromatograph can download coupling the isolation and purification method data record and can be according to separation and/or the purifying of the information and executing target compound system that provides in this isolation and purification method data record.Perhaps, the user can optimize or generate with this chromatograph the isolation and purification method record of new target compound system, and can select with its isolation and purification method database of sharing that is uploaded to networking for the user search on the network and.
In one aspect, the invention provides a kind of chromatograph, be used for carrying out separation and/or purifying to the target compound system.This chromatograph can be the chromatograph of liquid chromatograph or other types.This chromatograph can comprise communication unit, is used for the database server communication with terminal device and networking; And control module, be used for this communication unit of control and receive about the characteristic information inquiry of target compound system and the characteristic information of retrieval and download and target compound system mates the isolation and purification method database of this networked database server isolation and purification method data record from terminal device, wherein this chromatograph can be carried out according to this isolation and purification method data record separation and/or the purifying of this target compound system.This chromatograph also can generate the new of target compound system or the isolation and purification method data record of optimizing and can by network with its upload to described isolation and purification method database for the user search on the network and.
The present invention also provides and utilized this chromatograph to carry out the separation of target compound system and/or the method for purifying, and it comprises: this chromatograph receives about the characteristic information of target compound system from terminal device and inquires about; The isolation and purification method data record of the characteristic information of retrieval and download and target compound system coupling in the database server communication of this chromatograph and networking and the isolation and purification method database in this networked database server; And this chromatograph comes separation and/or the purifying of performance objective compound system according to this isolation and purification method data record.The method also can comprise the isolation and purification method data record new or that optimize of using this chromatograph to generate the target compound system and can by network with its upload to the isolation and purification method database for the user search on the network and.
Of the present inventionly utilize a kind of chromatograph to carry out to realize by computer program the separation of target compound system and/or the method for purifying.For example, a kind of computer-readable medium can be stored this type of computer program, and it can carry out to control this chromatograph execution to separation and/or the purifying of target compound system by processor or controller.This computer program can comprise be used to making this chromatograph receive the code of inquiring about about the characteristic information of target compound system from terminal device; Be used for making this chromatograph and the database server communication of networking and the code of the isolation and purification method data record that the characteristic information of retrieval and download and target compound system mates in the isolation and purification method database of this networked database server; And be used for making this chromatograph come the separation of performance objective compound system and/or the code of purifying according to this isolation and purification method data record.This computer program also can comprise be used to make this chromatograph generate the target compound system isolation and purification method data record new or that optimize and can by network with its upload to the isolation and purification method database for the user search on the network and code.This computer program also can comprise be used to making this chromatograph carry out the code of other various operations described herein.
By method of the present invention and device, improved chromatographic automaticity, can make the use of chromatographic separation and purification technology and instrument more convenient, efficient is higher, and isolation and purification method accumulation of knowledge that can the realize target compound and sharing.
Description of drawings
Below with reference to accompanying drawing various aspects of the present invention are described.It is non-limiting disclosed aspect in order to illustrate that accompanying drawing is provided, and these features only are some of having indicated in the variety of way of adoptable principle, and the disclosure is intended to contain all these aspects and equivalence techniques scheme thereof.Similar label represents similar key element in the accompanying drawing.
Fig. 1 is the system architecture diagram of chromatographic system according to an embodiment of the invention.
Fig. 2 has described and has been used for according to an embodiment of the invention setting up and sharing method and the device that uses the isolation and purification method central database.
Fig. 3 is chromatographic process flow chart according to an embodiment of the invention.
Fig. 4 is another system architecture diagram of chromatographic system according to an embodiment of the invention.
Fig. 5 is another system architecture diagram of chromatographic system according to an embodiment of the invention.
The specific embodiment
Below with reference to accompanying drawing the specific embodiment of the present invention is described.
In the context of the present invention, term " separation and purification " comprises any other chromatography of " separating and/or purifying " and chromatographic field at least; " isolation and purification method " can refer to that chromatograph can be used for the setting of the separation and purification of performance objective compound, operation, method and/or parameter etc.; Term " target compound " can refer to that user in the mixture needs specific compound or the simple substance of separation and purification; " target compound system " can refer to comprise the mixture of target compound and impurity (compound or simple substance); " characteristic information of target compound system " can refer to for example (for example can characterize, can characterize uniquely) information of target compound system, the characteristic information of target compound system includes but not limited to: the molecular structure information of target compound or CAS number, the molecular structure information of impurity compound or CAS number etc.It will be apparent to one skilled in the art that various terms aforementioned and described below and feature can explain with other similar terms and feature, and its all equivalents fall within the scope of the present invention all.
In general, chromatograph of the present invention can comprise such as conventional chromatograph be used for to be carried out the separation of target compound system and/or the various unit of purifying, such as sampling device, chromatographic column, chromatogram pump, detector and may also have fraction collector etc.In one embodiment, chromatograph of the present invention also comprises communication unit and control module.Chromatograph of the present invention can be in the isolation and purification method database of sharing of networking retrieval and the characteristic information coupling of target compound system the isolation and purification method data record and come the separation and purification of performance objective compound system according to the isolation and purification method data record that retrieves.The isolation and purification method database of sharing that the isolation and purification method data record that chromatograph of the present invention also can generate this locality upload to networking for the user search on the network and.The chromatograph that the present invention describes can be liquid chromatograph, but also can adopt in other embodiments the chromatograph of any other type, for example gas chromatograph.
Fig. 1 shows the according to an embodiment of the invention system architecture diagram of chromatographic system, and this chromatographic system can comprise one or more chromatographs 11, isolation and purification method central database 101 and one or more terminal device 12.
As a specific example, the chromatograph shown in Fig. 1 11 can comprise control module 111, detector cell 112, chromatogram pump unit 113, fraction collector unit 114, with chromatographic column frame unit 115 and the communication unit 117 of sampling device.Control module 111 can be controlled each assembly of chromatograph 11 according to the isolation and purification method of appointment and the separation and purification of parameter performance objective compound system.Control module 111 can be high-performance embedded software and hardware system (for example, integrated middle control unit), and the built-in isolation and purification method local data base 116 of addressable this chromatograph 11.Isolation and purification method local data base 116 can for example be stored in the local storage of chromatograph 11, and the isolation and purification method data record of the target compound system that the local user who preserves chromatograph 11 uses and generates, and only retrieve for the local user of this chromatograph 11 and.
Chromatograph 11 can with database server or database server cluster 10 communications (for example, utilizing communication unit 117 or other communication parts) of accessing Internet.Isolation and purification method central database 101 is installed on the database server 10, and authorized user can connect 17 and 18 by the internet and visit, retrieves and use isolation and purification method central database 101.For example, chromatograph 11 can send retrieve data, upload isolation and purification method data record etc. to central database 101 by link 171, and result for retrieval, synchrodata, downloading data etc. can return to chromatograph 11 by link 172.The isolation and purification method data record about the target compound system that the user can select to be kept in the isolation and purification method local data base 116 uploads to isolation and purification method central database 101 for the user search on the network and use.
The user can utilize terminal device 12 and chromatograph 11, internet, central database 101, various other network equipments etc. to carry out communication.Terminal device 12 can be any equipment that can send and/or receive information, such as smart mobile phone mobile terminal device 121, panel computer mobile terminal device 122, computer terminal 123 etc. also can be other PDA(Personal Digital Assistant)s, wireless device, portable equipment etc.Terminal device 12 has interactive system 14 to carry out alternately with the user.Interactive system 14 comprises Man Machine Interface 141 and other application 142.
For example, terminal device 12 can with the built-in communication unit 117 of chromatograph 11 set up wireless network be connected 15 or cable network connect.After terminal device 12 and chromatograph 11 were set up network connection, the user can use terminal device 12 to operate control and inquiry by 141 pairs of chromatographs 11 of Man Machine Interface of interactive system 14.For example, but user's control terminal 12 is sent to chromatograph 11 by link 151 with retrieve data, control data and other data; And retrieve data, method data and other information also can be returned to terminal device 12 by link 152.
In an alternative embodiment, can in chromatograph 11, realize interactive system 14 and provide Man Machine Interface 141 at chromatograph 11, thereby the user can directly utilize chromatograph 11 access isolation and purification method local data bases 116 and/or isolation and purification method central database 101 and need not to utilize terminal device 12.
In operation, the control module 111 of chromatograph 11 can be according to the information that receives from terminal device 12 (for example, the user utilizes the characteristic information of the target compound system of terminal device 12 input) come retrieve separate purification process local data base 116 and/or isolation and purification method central database 101, according to the information that retrieves (for example, the isolation and purification method data record that retrieves) controls the operation of the unit of chromatograph 11, and but the interactive system 14(that generated data feeds back to terminal device 12 for example, and prompting user is prepared corresponding solvent and chromatographic column etc., the operation result of chromatograph 11 is fed back to user etc.).
In one embodiment, network 153 is wireless communication networks with restriction physics communication context that chromatograph 11 built-in communication units 117 are realized.Terminal device 12 can be controlled and inquiry so that chromatograph 11 is operated by access of radio network 153.For the data security that guarantees chromatograph 11 and prevent user misoperation, only have when terminal device 12 accesses when this has the wireless network 153 that limits the physics communication context, the user could operate control by 12 pairs of chromatographs 11 of terminal device.
On the other hand, network 13 is the general designations that are in the network outside wireless network 153 scopes of being set up by communication unit 117.Network 13 be different from network 153, arbitrarily can be for the wired and/or wireless network of terminal device 12 access to LAN or internet.In one embodiment, when terminal device 12 access network 13, for the data security that guarantees chromatograph 11 and prevent user misoperation, the user can only inquire about chromatograph 11, such as the duty of inquiring about chromatograph 11 and/or working result etc., but can not operate and control chromatograph 11.For example, terminal device 12 can connect the duty of 16 pairs of chromatographs 11 and working result etc. by LAN to be inquired about, and whether just in use for example inquires about chromatograph 11.In a specific embodiment, terminal device 12 can send data query to chromatograph 11 by link 161, and the Query Result of chromatograph 11 can return to terminal device 12 by link 162.Terminal device 12 also can send retrieve data to central database 101 by link 181, and result for retrieval can return to terminal device 12 by link 182.
Fig. 2 has described and has been used for according to an embodiment of the invention setting up and sharing method and the device that uses isolation and purification method central database 101.
Be installed in isolation and purification method central database 101 storages on the database server 10 of accessing Internet and include the isolation and purification method data record 21 of the known target compound system of uploading.In one embodiment, isolation and purification method local data base 116, the isolation and purification method central database 102 of hereinafter mentioning and other similar isolation and purification method databases can comprise the isolation and purification method data record 21 of same or similar structure.
Each bar isolation and purification method data record 21 comprises the characteristic information 216 of target compound system, and it can be used as the keyword of retrieving.The characteristic information 216 of target compound system is (for example to characterize, can characterize uniquely) information of target compound system, for example comprise following one or more persons: the source-information 210 of target compound, target compound information (for example, the molecular structure information 211 of target compound) and impurity information 212.The characteristic information 216 of target compound system also can be other information that can characterize the target compound system.In one embodiment, can be by source-information 210(such as initial compounds information, the raw material information etc. of target compound) characterize the target compound system, include but not limited to: if target compound is manually to synthesize gained, then target compound information and initial compounds information just can characterize a target compound system together; If target compound is natural generation, then target compound information and raw material information just can characterize a target compound system together.
In one embodiment, isolation and purification method data record 21 also can comprise in the following information one or more: the separation and purification information 213 of this target compound system, chromatograph 11 are according to hardware effort instruction 214 and other information 215 of separation and purification information 213 these target compound systems of successful separation and purification.In one embodiment, the separation and purification information 213 of target compound system can comprise the information such as dicyandiamide solution, detection information, gradient information, chromatographic column information, sample size, and chromatograph 11 can utilize the isolation and purification method of separation and purification information 213 performance objective compound systems.Hardware effort instruction 214 can be machine program for example, the parameter that being used for each hardware cell (for example, chromatogram pump 113, detector 112 and fraction collector 114 etc.) of control chromatograph 11 provides according to separation and purification information 213 is finished the separation and purification of target compound system.Other information 215 can comprise the information such as some physicochemical properties such as the target compound system, synthetic source, and these information are relevant with the separation and purification of target compound system.On the one hand, chromatograph 11 information of utilizing isolation and purification method data record 21 to provide just is enough to the separation and purification of performance objective compound system.
According to the present invention, in one embodiment, by using isolation and purification method central database 101, the user side 19 that is positioned at all over the world can be by the characteristic information of input target compound system, for example the molecular structure information 211(of target compound optionally also can input source-information 210 and/or the impurity information 212 of target compound), retrieve the isolation and purification method data record 21 that is fit to this target compound system, and use chromatograph 11 automatically to finish the separation and purification of target compound system according to the isolation and purification method data record 21 that retrieves.In this way, the user only need to be ready to corresponding solvent and chromatographic column according to the prompting of the Man Machine Interface 141 of interactive system 14, carries out sample hand sampling or auto injection, just can finish the separation and purification of target compound system.
In one embodiment, user side 19 comprises that the user (for example, user 193,194 and 195), the set of chromatograph 11 and network etc., its link 191 be terminal device 12(for example, smart mobile phone mobile terminal device 121, panel computer mobile terminal device 122 etc.) to the data communication of chromatograph 11, comprise 161 two kinds of different network communication pattern and authorities of above-mentioned link 151 and link; Link 192 be chromatograph 11 to the data communication of terminal device 12, comprise above-mentioned link 152 network communication pattern and the authority different with 162 two kinds.User 193,194 and 195 can represent to be positioned at the different user of different location or different tissues.
Each user side 19 and the network connection 20 of database server 10 comprise above-mentioned network connection 17 and 18 two kind of different authority and communication mode, its link 201 indicating user ends 19 send to the retrieve data of database server 10, and link 202 indication result for retrieval return.
In one embodiment, if fail in isolation and purification method database 101, to retrieve the isolation and purification method data record 21 of coupling behind the characteristic information of a certain user's 193 input target compound systems, then chromatograph 11 is manually finished the separation and purification of target compound system by the Man Machine Interface 141 guiding users 193 of interactive system 14, generate the isolation and purification method data record 21 of this target compound system, and it is saved to isolation and purification method local data base 116.If the new isolation and purification method data record 21 that user 193 selects to generate is uploaded to isolation and purification method central database 101, then this isolation and purification method data record 21 just can be by other user search and use.When another user 194 or 195 needs the target compound system of the same or similar structure of separation and purification, just can retrieve and download this isolation and purification method data record 21 from isolation and purification method central database 101, then use chromatograph 11 can finish fast the separation and purification of target compound system according to this isolation and purification method data record 21.
In another embodiment, user 194 or 195 can be according to the characteristic information of target compound system to be separated, according to the isolation and purification method data record 21 that retrieves, optimize and generate the isolation and purification method data record 21 of this new target compound system by chromatograph 11, and can select with its be uploaded to isolation and purification method central database 101 for the user search on the network and.
Fig. 3 shows according to an embodiment of the invention chromatographic process flow chart.This chromatographic process flow process can for example be carried out by the chromatographic system shown in Fig. 1.
In step 22, the user can input the characteristic information of target compound system.In one embodiment, the user can need by terminal device 12 scanning or input the characteristic information of the target compound system of separation and purification, characterizes uniquely the code of this target compound such as the molecular structural formula of target compound, CAS number or other.The characteristic information of the target compound system of user's input also can comprise impurity information or/and the source-information of target compound.The characteristic information of this target compound system and relevant order can be sent to chromatograph 11 by link 151 from terminal device 12.
In step 23, chromatograph 11 comes retrieve separate purification process database according to the characteristic information of the target compound system of input, includes but not limited to the isolation and purification method database of sharing of isolation and purification method local data base and/or each networking.For example, but in the retrieve separate purification process database with the isolation and purification method data record 21 of the characteristic information coupling of the target compound system of input.Target compound can corresponding one or more isolation and purification methods (for example, for the separate sources of different impurities compound, target compound etc.).Chromatograph 11 may retrieve zero bar, the one or more isolation and purification method data record 21 with the characteristic information of target compound system coupling in the isolation and purification method database.
In step 24, the isolation and purification method database is back to chromatograph 11 with Query Result.If Query Result shows the isolation and purification method data record 21 that exists in the isolation and purification method database about the target compound system, then chromatograph 11 can be by link 152 with corresponding information, for example the relevant information of the isolation and purification method data record 21 of coupling is sent to the interactive system 14 of terminal device 12 and enters automatic separation and purification flow process 25.If Query Result shows the isolation and purification method data record 21 that does not exist in the isolation and purification method database about the target compound system, then chromatograph 11 can be by link 152 with corresponding information, for example inquire about unsuccessfully or without coupling, the interactive system 14 that is sent to terminal device 12 is gone forward side by side into manual separation and purification flow process 26.
Automatic separation and purification flow process 25 following carrying out.
In step 251, chromatograph enters automatic separation and purification program.
In step 252, interactive system 14 can show the relevant information of some or all of isolation and purification method data record 21 of the characteristic information of the coupling target compound system of returning from the isolation and purification method database.The relevant information of shown isolation and purification method data record 21 can comprise the information such as the target compound, impurity system, separation and purification information (for example, solvent system, sample size, chromatographic column etc.) of this isolation and purification method data record 21.
In step 253, the user can select by interactive system 14 the isolation and purification method data record 21 of a coupling, for example with the immediate isolation and purification method data record 21 of target compound system or other isolation and purification method data record 21 more preferably.
In step 254, interactive system 14 is sent to chromatograph 11 with the user to the selection of isolation and purification method data record 21 by link 151, chromatograph 11 can be downloaded selected isolation and purification method data record 21 and according to operation separation and purification programs such as the separation and purification information 213 the selected isolation and purification method data record 21 and hardware effort instructions 214, finish separation and/or the purifying of target compound system from the isolation and purification method database.Wherein, the user may need to prepare corresponding solvent and the operation of chromatographic column confession chromatograph according to the prompting of interactive system 14.
On the other hand, if do not find the isolation and purification method data record 21 of coupling in the isolation and purification method database, chromatograph 11 enters manual separation purifying flow process 26.Manual separation purifying flow process 26 can be carried out routinely.In one embodiment, manual separation purifying flow process 26 following carrying out.
In step 261, system enters the manual separation purifying procedure.
In step 262, the user is identified for the condition of separation and purification target compound system, for example test determine some primary conditions of separation and purification target compound system in conjunction with the chromatographic isolation basic theories by TLC according to target compound system information, such as dicyandiamide solution and Rf value etc.Wherein, the sample size of chromatograph 11 target compound that can separate as required and size and the sample size of TLC data recommendation chromatographic column.
In step 263, the separation and purification of the separation and purification information and executing target compound system that chromatograph 11 can be determined according to the user.For example, the user is optional to decide chromatographic column, sample size and other parameters, such as flow velocity and wavelength (fixed wave length or system's automatic scan), gradient etc.In addition, chromatograph 11 can be optimized according to the user parameter of separation and purification by the separation and purification information of the target compound system of interactive system 14 inputs, such as the information such as sample size, column size, gradient, detection wavelength, the then separation and purification of performance objective compound system.Chromatograph 11 can record and preserve the isolation and purification method data record 21 of this target compound system after the separation and purification of finishing this target compound, for example this isolation and purification method data record 21 is saved to isolation and purification method local data base 116.
In step 264, the user can make amendment and optimizes by the separation method data record 21 that 141 pairs of the Man Machine Interfaces of interactive system 14 are preserved, and can determine whether isolation and purification method data record 21 to be uploaded to isolation and purification method central database 101 for the user search on the network and.
Fig. 4 and Fig. 5 show the exemplary variation according to the chromatographic system of the embodiment of the invention.For simplicity's sake, illustrate in simplified form and will repeat no more with the same or analogous part of chromatographic system shown in Figure 1.
Fig. 4 shows according to an embodiment of the invention another system architecture diagram of chromatographic system.In the embodiment of Fig. 4, isolation and purification method local data base 116 not only is installed in the chromatograph 11, the target compound index data base 118 synchronous with 101 maintenances of isolation and purification method central database also is installed.Target compound index data base 118 can be identical with isolation and purification method central database 101 or can be the simple version of isolation and purification method central database 101.For example, the record in the target compound index data base 118 can comprise the characteristic information of target compound system, such as the code (such as CAS number) of the molecular structure of target compound or corresponding unique this compound of sign etc.Target compound index data base 118 keeps synchronously by network connection 20 and isolation and purification method central database 101 and upgrades, and just can fast obtain in central database 101 information about the isolation and purification method data record 21 of target compound system in this locality by searched targets compound index data base 118 to make things convenient for the user.In one embodiment, target compound index data base 118 can periodically or according to user command send synchronization request by link 203 to isolation and purification method central database 101, and isolation and purification method central database 101 returns synchrodata by link 204 to target compound index data base 118, so that target compound index data base 118 keeps synchronously with isolation and purification method central database 101.
Fig. 5 shows according to an embodiment of the invention another system architecture diagram of chromatographic system.In the database server 280 of one or more tissues 28 inside, isolation and purification method central database 102 is installed.As example, tissue 28 can refer to that enterprise, school, scientific research institutions etc. have any mechanism or the group of certain independence.Organize network connection 27(that the user 19 of 28 inside can be by tissue 28 inside for example, internet, LAN, Intranet etc.) retrieval and use isolation and purification method central database 102.Tissue 28 can select the isolation and purification method data record 21 with the selected target compound system in the isolation and purification method central database 102 be uploaded to isolation and purification method central database 101 for the user search on the network and.Link 271 refers to that user side 19 to the data of central database 102 send, and link 272 refers to that central database 102 to the data of user side 19 return.
In the context of the present invention, each isolation and purification method central database 101, isolation and purification method central database 102 and isolation and purification method local data base 116 can be referred to as the isolation and purification method database and can have the isolation and purification method data record 21 of same format so that share.
As mentioned above, the present invention sets up and provides the isolation and purification method database of sharing of an access network, makes all over the world user can share by network the isolation and purification method knowledge of target compound system.
Further, the method that the invention provides a kind of chromatograph and utilize the separation and purification of this chromatograph performance objective compound system, this chromatograph can run user the hardware effort instruction in the isolation and purification method data record of retrieval and the target compound system downloaded from the isolation and purification method database of sharing of networking.In this way, the user need not possess the chromatogram basic theoretical knowledge and also need not to carry out the separation and purification that experimental exploring just can be finished the target compound system, has significantly improved chromatographic automaticity.
Further, chromatograph provided by the invention can be finished the separation and purification to the target compound system under user's operation, generate the isolation and purification method data record of this target compound system and it is saved to the built-in isolation and purification method local data base of this chromatograph.
Further, interactive system provided by the invention can impel and guide the isolation and purification method database of sharing that the isolation and purification method data record of the target compound system that the user will generate or optimize uploads to networking for the user search on the network and.
Of the present inventionly utilize this chromatograph to carry out to realize by computer program the separation of target compound system and/or the method for purifying.For example, this type of computer program can be stored in the computer-readable medium and by processor or controller and carry out to control this chromatograph execution to separation and/or the purifying of target compound system.This computer program can comprise be used to carrying out the as described in this article code of wide variety of method steps.
The memory that is used for storage isolation and purification method local data base and isolation and purification method central database among the present invention can utilize known in the art or any memory of exploitation in the future, such as random access memory (RAM), erasable programmable ROM(EPROM), EEPROM, CD-ROM or other optical disc storage, disk storage or other magnetic storage apparatus.
Although the present invention with preferred embodiment openly as above; but it is not to limit the present invention; any those skilled in the art without departing from the spirit and scope of the present invention; can make possible change and modification, so protection scope of the present invention should be as the criterion with the scope that claim of the present invention was defined.
Claims (11)
1. a chromatograph is used for carrying out separation and/or purifying to the target compound system, it is characterized in that described chromatograph comprises:
Communication unit is used for the database server communication with terminal device and networking; And
Control module, be used for controlling described communication unit and receive about the characteristic information inquiry of target compound system and the characteristic information of retrieval and download and described target compound system mates the isolation and purification method database of the database server of described networking isolation and purification method data record from described terminal device, wherein said chromatograph is carried out separation and/or the purifying of described target compound system according to described isolation and purification method data record.
2. chromatograph as claimed in claim 1, it is characterized in that, described chromatograph generate the target compound system isolation and purification method data record new or that optimize and can according to user instruction by network with its upload to described isolation and purification method database for the user search on the network and.
3. chromatograph as claimed in claim 1 or 2 is characterized in that:
The database server of described networking allows authorized user to retrieve and use described isolation and purification method database by the characteristic information of input target compound system.
4. chromatograph as claimed in claim 1 or 2 is characterized in that:
Described isolation and purification method data record comprises with the next item down or more: the characteristic information of target compound system, separation and purification information and hardware effort command information, wherein said separation and purification information comprise following one or more: dicyandiamide solution, gradient information, detection information, sample size and chromatographic column information.
5. chromatograph as claimed in claim 1 or 2, it is characterized in that, described chromatograph also comprises: sampling device, chromatographic column, chromatogram pump, detector, fraction collector, and isolation and purification method local data base, described chromatograph is kept at the isolation and purification method data record of local user exploitation and the target compound system that generates in the described isolation and purification method local data base, and can according to local user's instruction with the selected isolation and purification method data record in the described isolation and purification method local data base by network be uploaded to described isolation and purification method database for the user search on the network and.
6. chromatograph as claimed in claim 1 or 2 is characterized in that:
Described chromatograph has the target compound index data base for user search, and described target compound index data base and described isolation and purification method database keep synchronously by the internet and upgrade.
7. chromatograph as claimed in claim 1 or 2 is characterized in that:
Described communication unit provide have the wireless communication networks that limits the physics communication context with described terminal device communication, and described communication unit is by the database server communication of internet and described networking; Perhaps
Described communication unit is by the database server communication of internet and described terminal device and described networking.
8. one kind is utilized chromatograph to carry out the separation of target compound system and/or the method for purifying, it is characterized in that described method comprises:
Described chromatograph is from the inquiry of terminal device reception about the characteristic information of target compound system;
The isolation and purification method data record of the characteristic information of retrieval and download and described target compound system coupling in the database server communication of described chromatograph and networking and the isolation and purification method database in the database server of described networking; And
Described chromatograph is carried out separation and/or the purifying of described target compound system according to described isolation and purification method data record.
9. method as claimed in claim 8 is characterized in that, described method also comprises:
Described chromatograph generate the target compound system isolation and purification method data record new or that optimize and can according to user instruction by network with its upload to described isolation and purification method database for the user search on the network and.
10. method as claimed in claim 8 or 9 is characterized in that:
Described isolation and purification method data record comprises with the next item down or more: the characteristic information of target compound system, separation and purification information and hardware effort command information, wherein said separation and purification information comprise following one or more: dicyandiamide solution, gradient information, detection information, sample size and chromatographic column information.
11. method as claimed in claim 10 is characterized in that:
The characteristic information of described target compound system comprises the source-information of target compound information and target compound, if wherein target compound is manually to synthesize gained, then the source-information of described target compound comprises initial compounds information; If target compound is natural generation, then the source-information of described target compound comprises raw material information.
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Denomination of invention: Method and instrument for establishing and using a networked database of separation and purification methods Granted publication date: 20150218 Pledgee: Bank of China Co.,Ltd. Changzhou New North Branch Pledgor: CHANGZHOU SANTAI TECHNOLOGY Co.,Ltd. Registration number: Y2024980019489 |