CN106053511A - Method and device utilizing carbon nuclear magnetic resonance (CNMR) data to determine components of organic mixture - Google Patents

Method and device utilizing carbon nuclear magnetic resonance (CNMR) data to determine components of organic mixture Download PDF

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CN106053511A
CN106053511A CN 201610334135 CN201610334135A CN106053511A CN 106053511 A CN106053511 A CN 106053511A CN 201610334135 CN201610334135 CN 201610334135 CN 201610334135 A CN201610334135 A CN 201610334135A CN 106053511 A CN106053511 A CN 106053511A
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data
carbon
corresponding
nmr
filter
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CN 201610334135
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马文辉
蔡芳正
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上海微谱信息技术有限公司
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    • GPHYSICS
    • G01MEASURING; TESTING
    • G01NINVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N24/00Investigating or analyzing materials by the use of nuclear magnetic resonance, electron paramagnetic resonance or other spin effects
    • G01N24/08Investigating or analyzing materials by the use of nuclear magnetic resonance, electron paramagnetic resonance or other spin effects by using nuclear magnetic resonance
    • G01N24/087Structure determination of a chemical compound, e.g. of a biomolecule such as a protein

Abstract

The invention provides a method and device utilizing carbon nuclear magnetic resonance (CNMR) data to determine the components of an organic mixture. The method comprises the following steps: receiving carbon nuclear magnetic resonance (CNMR) data of an organic mixture to be detected and comparison conditions thereof, wherein the comparison conditions comprise allowance, solvent, which is used, when the CNMR data of the organic mixture is obtained, and number range of chemical displacements of compounds of the organic mixture; from the corresponding CNMR data of multiple reference compounds, obtaining used solvent as the solvent in the comparison conditions, and multiple primary screened CNMR data, whose chemical displacement number is in the number range; according to the allowance, finding CNMR data that can satisfy the preset conditions from multiple primary screened CNMR data to obtain multiple secondary screened CNMR data, and determining the components of the organic mixture according to the multiple secondary screened CNMR data.

Description

利用核磁共振碳谱数据确定有机混合物成分的方法及装置 C NMR data determined using the organic components of the mixture method and apparatus

技术领域 FIELD

[0001]本发明涉及化学鉴定技术领域,具体而言,涉及一种利用核磁共振碳谱数据确定有机混合物成分的方法及装置。 [0001] The present invention relates to the technical field of chemical identification, specifically, relates to a method and apparatus utilizing C NMR data confirmed that the organic components of the mixture.

背景技术 Background technique

[0002]核磁共振碳谱(Carbon_13Nuclear Magnetic Resonance,13C-NMR)技术在上世纪70年代开始应用于化合物结构分析,迄今已积累了约150余万个化合物的核磁共振碳谱数据。 [0002] C NMR (Carbon_13Nuclear Magnetic Resonance, 13C-NMR) technology in the 1970s compound applied to structural analysis, have accumulated a C NMR data of about 1.5 million compounds. 核磁共振碳谱数据具有精确度高,分布范围宽,重叠少,易辨认等优点,已成为确定有机化合物结构的指纹特征。 13C NMR spectral data having a high accuracy, wide range of distribution, the overlap less legible, etc., has been determined minutiae organic structure.

[0003]对于未知有机混合物的结构确定,一般是将其全部分离成单体成分,再拿分离到的单体化合物去做核磁共振测试,然后依靠个人经验和查阅、比对文献资料中的核磁共振数据,确定该化合物的结构,花费时间长。 [0003] For the structure determination of unknown organic mixture, is typically separated into individual components in their entirety, then let to separate monomeric compounds do MRI test, and then rely on personal experience and inspection, nuclear magnetic alignment in the literature resonance data structure of the compound is determined, it takes a long time.

发明内容 SUMMARY

[0004]有鉴于此,本发明实施例提供了一种利用核磁共振碳谱数据确定有机混合物成分的方法及装置,以改善现有技术中对有机混合物成分的确定时间周期长的问题。 [0004] In view of this, embodiments provide a method and apparatus utilizing C NMR data confirmed that the organic components of the mixture of the present invention to improve the prior art a long period of time is determined on the organic components of the mixture in question.

[0005]为了实现上述目的,本发明采用的技术方案如下:一种利用核磁共振碳谱数据确定有机混合物成分的方法,所述方法包括:接收待测有机混合物的核磁共振碳谱数据及其比对条件,所述比对条件包括容差、获得该待测有机混合物的核磁共振碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围;从多个参考化合物对应的核磁共振碳谱数据中获取使用溶剂为所述溶剂以及化学位移的个数在所述个数范围内的多个一级筛选碳谱数据;根据所述容差,从多个一级筛选碳谱数据中查找满足预设条件的核磁共振碳谱数据,获得多个二级筛选碳谱数据;根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分。 [0005] To achieve the above object, the present invention employs the following technical solution: 13C NMR spectral data utilizing method of determining the organic components of the mixture, the method comprising: receiving a tested organic mixture ratio C NMR data and on condition, the alignment tolerance conditions include, an organic solvent mixture obtained in the test C NMR data and the number used in the chemical shift range of the test compound in an organic mixture; from a corresponding plurality of reference compound C NMR spectral data acquired using a plurality of the number of the solvent is a solvent and a chemical shift within the range of the number of spectral data of a carbon filter; tolerance according to the screening of carbon from a plurality of find spectral data satisfies the predetermined condition C NMR data to obtain a plurality of secondary screening C-NMR data; the carbon spectra of the plurality of secondary screening data to determine the components of the organic mixture to be tested.

[0006] —种利用核磁共振碳谱数据确定有机混合物成分的装置,所述装置包括:接收模块,用于接收待测有机混合物的核磁共振碳谱数据及其比对条件,所述比对条件包括容差、获得该待测有机混合物的核磁共振碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围;一级筛选碳谱数据获取模块,用于从多个参考化合物对应的核磁共振碳谱数据中获取使用溶剂为所述溶剂以及化学位移的个数在所述个数范围内的多个一级筛选碳谱数据;二级筛选碳谱数据获取模块,用于根据所述容差,从多个一级筛选碳谱数据中查找满足预设条件的核磁共振碳谱数据,获得多个二级筛选碳谱数据;成分确定模块,用于根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分。 [0006] - the use of species means an organic C NMR data determining mixture components, the apparatus comprising: a receiving module, configured to receive data C NMR organic mixture to be tested and a match condition, the match condition when the number of the solvent include tolerance, to obtain C NMR data of the tested organic mixture used and the chemical shift of the test compound in the organic mixture; C-NMR screening a data acquisition module configured from a plurality of C NMR data of the reference compound corresponding to the number of the plurality of acquired using a solvent to the solvent and chemical shifts within the range of the number of spectral data of a carbon filter; secondary screening C-NMR data acquisition module, with tolerance to the screened from a plurality of carbon C NMR spectrum data lookup data meeting a preset condition, secondary screening to obtain a plurality of spectral data based on carbon; component determining module, based on said plurality secondary screening carbon spectra data, determine the composition of the organic mixture to be tested.

[0007]本发明实施例提供的利用核磁共振碳谱数据确定有机混合物成分的方法及装置,根据待测有机混合物的核磁共振碳谱数据及比对条件中的溶剂和待测有机混合物中化合物的化学位移的个数范围,从参考化合物中获取多个一级筛选碳谱数据,再根据容差,从多个一级筛选碳谱数据筛选满足预设条件的多个二级筛选碳谱数据,根据该多个二级筛选碳谱数据即可确定该待测有机混合物的成分。 [0007] Method and apparatus for determining nuclear magnetic resonance spectrum data of the organic carbon components of the mixture to an embodiment of the present invention, the compounds of the conditions tested organic mixture solvent and carbon nuclear magnetic resonance spectrum data are measured and the ratio of organic mixture the number of chemical shift range, a reference compound obtained from a plurality of filter carbon spectra data, and then meet a number of preconditions two carbon filter to tolerance spectral data, spectral data from a plurality of filter carbon filter, the plurality of secondary screening data to determine the spectrum of carbon component of the organic mixture according to the DUT. 处理时间短,速度快。 The processing time is short, fast.

[0008]为使本发明的上述目的、特征和优点能更明显易懂,下文特举较佳实施例,并配合所附附图,作详细说明如下。 [0008] For the above-described objects, features and advantages of the present invention can be more fully understood by reading the following preferred embodiments, and accompanied with figures are described in detail below.

附图说明 BRIEF DESCRIPTION

[0009]为使本发明实施例的目的、技术方案和优点更加清楚,下面将结合本发明实施例中的附图,对本发明实施例中的技术方案进行清楚、完整地描述,显然,所描述的实施例是本发明一部分实施例,而不是全部的实施例。 [0009] In order that the invention object, technical solutions, and advantages of the embodiments more clearly, the following the present invention in the accompanying drawings, technical solutions of embodiments of the present invention are clearly and completely described, obviously, the described the embodiment is an embodiment of the present invention is a part, but not all embodiments. 基于本发明中的实施例,本领域普通技术人员在没有作出创造性劳动前提下所获得的所有其他实施例,都属于本发明保护的范围。 Based on the embodiments of the present invention, those of ordinary skill in the art to make all other embodiments without creative work obtained by, it falls within the scope of the present invention.

[0010]图1示出了本发明较佳实施例提供的计算机的方框示意图; [0010] FIG. 1 shows a block diagram of a computer provided in the preferred embodiment of the present invention;

[0011]图2示出了本发明第一实施例提供的一种利用核磁共振碳谱数据确定有机混合物成分的方法的流程图; [0011] FIG. 2 shows a flow chart of the present invention utilizing C NMR data determination method for organic components of the mixture according to a first embodiment;

[0012]图3示出了本发明第一实施例提供的另一种利用核磁共振碳谱数据确定有机混合物成分的方法的流程图; [0012] FIG. 3 shows a flowchart of another method of using C NMR data confirmed that the organic components of the mixture according to a first embodiment of the present invention;

[0013]图4示出了本发明第二实施例提供的一种利用核磁共振碳谱数据确定有机混合物成分的方法的流程图; [0013] FIG. 4 shows a flowchart of a second method of using C NMR data confirmed that the organic components of the mixture according to an embodiment of the present invention;

[0014]图5示出了本发明第三实施例提供利用核磁共振碳谱数据确定有机混合物成分的装置的功能模块图。 [0014] FIG. 5 shows a third embodiment of the present invention provides a functional block diagram of the data determined using 13C NMR spectroscopy of organic components of the mixture apparatus.

具体实施方式 Detailed ways

[0015]下面将结合本发明实施例中附图,对本发明实施例中的技术方案进行清楚、完整地描述,显然,所描述的实施例仅仅是本发明一部分实施例,而不是全部的实施例。 [0015] below in conjunction with the present invention illustrated in the drawings embodiments, the technical solutions in the embodiments will be apparent to the present invention, completely described, obviously, the described embodiments are merely part of embodiments of the present invention rather than all embodiments . 通常在此处附图中描述和示出的本发明实施例的组件可以以各种不同的配置来布置和设计。 Components of an embodiment of the present invention is generally described herein and illustrated in the drawings can be arranged and designed in a variety of different configurations. 因此,以下对在附图中提供的本发明的实施例的详细描述并非旨在限制要求保护的本发明的范围,而是仅仅表示本发明的选定实施例。 Accordingly, the following detailed description of the invention provided in the drawings embodiments is not intended to limit the scope of the invention claimed, but is merely representative of selected embodiments of the present invention. 基于本发明的实施例,本领域技术人员在没有做出创造性劳动的前提下所获得的所有其他实施例,都属于本发明保护的范围。 Based on the embodiments of the present invention, all other embodiments of the present art in the art without creative efforts shall fall within the scope of the present invention.

[0016]应注意到:相似的标号和字母在下面的附图中表示类似项,因此,一旦某一项在一个附图中被定义,则在随后的附图中不需要对其进行进一步定义和解释。 [0016] It should be noted: like reference numerals and letters refer to similar items in the following figures, and thus once an item is defined in one figure, then it need not be in the following figures further defined and interpretation. 同时,在本发明的描述中,术语“第一”、“第二”等仅用于区分描述,而不能理解为指示或暗示相对重要性。 Meanwhile, in the description of the present invention, the terms "first", "second," etc. are used merely to distinguish description, and not intended to indicate or imply relative importance.

[0017]如图1所示,是本发明实施例提供的计算机100的方框示意图。 [0017] As shown in FIG 1, it is a block schematic diagram of a computer 100 of the embodiment provides the present invention. 所述无人机100包括利用核磁共振碳谱数据确定有机混合物成分的装置300、存储器101、存储控制器102、处理器103、外设接口104、输入输出单元105以及其他。 The UAV 100 includes a determining means 300 of the organic components of the mixture, memory 101, memory controller 102, processor 103, peripheral interface 104, an input output unit 105, and other data using C NMR. 所述存储器101、存储控制器102、处理器103以及外设接口104各元件相互之间直接或间接地电性连接,以实现数据的传输或交互。 The memory 101, memory controller 102, processor 103 and peripheral interface elements 104, directly or indirectly electrically connected with each other, or to achieve transmit interactive data. 例如,这些元件相互之间可通过一条或多条通讯总线或信号线实现电性连接。 For example, these elements can be achieved electrically connected via one or more communication buses or signal lines with each other. 所述利用核磁共振碳谱数据确定有机混合物成分的装置300包括至少一个可以软件或固件(firmware)的形式存储于所述存储器101中的软件功能模块。 Determining means 300 includes at least the organic components of the mixture can be a software or firmware (Firmware) is stored in the memory 101 of the software module by using the function C NMR data. 所述处理器103用于执行存储器101中存储的可执行模块,例如所述利用核磁共振碳谱数据确定有机混合物成分的装置300包括的软件功能模块或计算机程序。 The processor 103 stored in the memory 101 for executing the executable module, the determining means 300, for example, the organic component comprises a mixture of a computer program or a software function module using C NMR data.

[0018] 其中,存储器101可以是,但不限于,随机存取存储器101(Random Access Memory,RAM),只读存储器101 (Read Only Memory ,ROM),可编程只读存储器101 (ProgrammableRead-Only Memory,PROM),可擦除只读存储器101(Erasable Programmable Read-OnlyMemory,EPR0M),电可擦除只读存储器101 (Electric Erasable Programmable Read-OnlyMemory,EEPR0M)等。 [0018] wherein, the memory 101 may be, but is not limited to, a random access memory 101 (Random Access Memory, RAM), read-only memory 101 (Read Only Memory, ROM), programmable read-only memory 101 (ProgrammableRead-Only Memory , PROM), erasable programmable read only memory 101 (erasable Programmable Read-OnlyMemory, EPR0M), electrically erasable programmable read only memory 101 (electric erasable Programmable Read-OnlyMemory, EEPR0M) and the like. 其中,存储器101用于存储程序,所述处理器103在接收到执行指令后,执行所述程序,本发明实施例任一实施例揭示的流过程定义的无人机所执行的方法可以应用于处理器103中,或者由处理器103实现。 Wherein the memory 101 for storing a program, the processor 103 after receiving the execution instruction, executes the program, according to any embodiment of the present invention is a method embodiment disclosed embodiment of a process flow of the embodiment defined by performing drone may be applied processor 103 or implemented by the processor 103.

[0019] 处理器103可能是一种集成电路芯片,具有信号的处理能力。 [0019] The processor 103 may be an integrated circuit chip having signal processing capability. 上述的处理器103可以是通用处理器,包括中央处理器(Central Processing Unit,简称CPU)、网络处理器103(Network Processor,简称NP)等;还可以是数字信号处理器(DSP)、专用集成电路(ASIC)、现成可编程门阵列(FPGA)或者其他可编程逻辑器件、分立门或者晶体管逻辑器件、分立硬件组件。 The above-described processor 103 may be a general purpose processor, including a central processing unit (Central Processing Unit, referred to as the CPU), a network processor 103 (Network Processor, referred to as NP) and the like; may also be a digital signal processor (DSP), application specific integrated circuit (ASIC), a field programmable gate array (FPGA) or other programmable logic device, discrete gate or transistor logic, discrete hardware components. 可以实现或者执行本发明实施例中的公开的各方法、步骤及逻辑框图。 It may implement or execute the methods disclosed embodiment, the steps and logic diagram of the present embodiment of the invention. 通用处理器103可以是微处理器或者该处理器103也可以是任何常规的处理器等。 A general purpose processor may be a microprocessor 103 or the processor 103 may be any conventional processor or the like.

[0020] 所述外设接口104将各种输入/输出装置耦合至处理器103以及存储器101。 [0020] The peripheral interface 104 to various input / output devices coupled to the processor 103 and a memory 101. 在一些实施例中,外设接口104,处理器103以及存储控制器102可以在单个芯片中实现。 In some embodiments, the peripherals interface 104, processor 103 and memory controller 102 may be implemented in a single chip. 在其他一些实例中,他们可以分别由独立的芯片实现。 In some other instances, they may be implemented by separate chips, respectively.

[0021]输入输出单元105用于提供给用户输入数据实现用户与该无人机100的交互。 [0021] The input-output unit 105 for providing user input data to user interaction with the UAV 100.

[0022]本发明实施例主要用于根据待测有机混合物的核磁共振碳谱数据来获知该待测有机混合物的成分,即该待测有机混合物中包括哪些化合物。 [0022] Example embodiments of the present invention is mainly used for the organic mixture to be measured according to known C NMR data measured in the organic component mixture, i.e. the test compound which comprises an organic mixture. 当然,可以理解的,待测有机混合物即为本实施例中需要获知其成分的有机混合物。 Of course, it is appreciated, that is organic compounds to be tested need to know the ingredients of the present organic compounds in the examples.

[0023] 第一实施例 [0023] First embodiment

[0024]请参见图2,本实施例提供的方法包括: [0024] Referring to FIG. 2, the method provided in this embodiment comprises:

[0025]步骤S110:接收待测有机混合物的核磁共振碳谱数据及其比对条件,所述比对条件包括容差、获得该待测有机混合物的核磁共振碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围。 [0025] Step S110: receiving the 13C organic mixture measured spectral data and the ratio of solvent conditions, when conditions include tolerance, C NMR data obtained organic mixture used in the test and the ratio of the number of chemical shift range of the test compound in the organic mixture.

[0026]首先,用户输入通过核磁共振试验获得的待测有机混合物的核磁共振碳谱数据,并且,输入比对条件。 [0026] First, a user input through 13C nuclear magnetic resonance spectral data measured experimentally obtained organic mixture, and the input matching conditions.

[0027]通常的,该比对条件包括容差、获得该待测有机混合物的核磁共振碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围。 [0027] Generally, the conditions include the alignment tolerance, is obtained when C NMR data the mixture of the organic solvent used and the number of test chemical shift range of the test compound in the organic mixture.

[0028]在本实施例中,一个待测有机混合物对应一个碳谱数据,该待测有机混合物的碳谱数据包括多个化学位移。 [0028] In the present embodiment, a mixture of a corresponding one of organic carbon measured spectral data, spectral data C organic mixture comprising a plurality of the test chemical shifts. 并且,一个化合物对应一个碳谱数据,其对应的碳谱数据包括多个化学位移。 Further, a compound corresponding to a C-NMR data, the corresponding data comprising a plurality of C-NMR chemical shift.

[0029]并且,在本实施例中,碳谱数据即为相关待测有机混合物或者相关化合物通过核磁共振实验获得的核磁共振碳谱数据。 [0029] Further, in the embodiment, the carbon C NMR spectral data is the data related to the organic mixture to be tested or a related compound obtained in NMR experiments by the present embodiment.

[0030]因为该待测有机混合物的碳谱数据中包括了多个化学位移,该多个化学位移为该待测有机混合物包括的化合物的碳谱数据的总的化学位移,即该待测有机混合物包括多个化合物,该多个化合物分别对应的化学位移共同构成了该待测有机混合物的化学位移。 [0030] Since the carbon spectrum data of this organic mixture tested comprises a plurality of chemical shift in the chemical shift for the plurality of measured total organic mixture comprising carbon chemical shift of the spectral data of the compound, i.e. the organic test the mixture comprises a plurality of compounds, each compound corresponding to the plurality of chemical shifts constitute the organic chemical shift of the test mixture. 因此,输入待测有机混合物的碳谱数据,以根据其碳谱数据中的化学位移确定其化合物组分。 Thus, a mixture of organic carbon measured input spectrum data, to determine which compound component spectrum according to its carbon chemical shift data.

[0031]又因为核磁共振试验中所用的溶剂不同,获得的碳谱数据(主要指碳谱数据中的化学位移)会明显不同,因此,在确定待测有机混合物的成分过程中,溶剂是一个重要的比对条件。 [0031] NMR and because different solvents used in the test, the carbon spectra obtained data (mainly C-NMR chemical shift data) will be significantly different, and therefore, the process determines the component to be measured in the organic mixture, the solvent is a important than for the condition.

[0032]并且,在核磁共振检测时,可能会有偶然误差,对于同一种化合物,即使检测条件相同,在不同时刻检测,检测结果仍可能不同。 [0032] Further, the NMR detection, there may be occasional errors, for the same compound, even if the same condition is detected, the detection, the detection result may still be different at different times. 因此设置容差,以排除偶然误差的影响。 Thus tolerance is provided in order to eliminate the influence of random errors. 当然,在本实施例中,容差的实际大小并不作为限定,可以由用户根据实际情况确定。 Of course, in the present embodiment, the actual size is not as defined tolerances, can be determined by the user according to actual situation.

[0033]另外,由于该待测有机混合物中可能包括多种化合物,每种化合物的碳谱数据的化学位移个数可能不同,于是,设定该待测有机混合物中化合物的化学位移的个数范围,例如,若设定化学位移的个数范围Nrnnmax至Nummin,则认为在该待测混合物中,碳谱数据的化学位移个数最少的化合物对应的化学位移个数为Nummin,碳谱数据的化学位移个数最多的化合物对应的化学位移个数为Nummax。 [0033] Further, since the test mixture may include a variety of organic compounds, chemical compounds of carbon number of displacement of each spectral data may be different, thus, setting the chemical shift of the test compound in a mixture of organic number range, e.g., if the number of the chemical shift range is set to Nrnnmax numMin, the mixture is considered to be tested, a minimum number of the chemical shift of the carbon chemical shifts of the number of spectral data corresponding to numMin compound, carbon spectra data the number of chemical largest number of displacement corresponding to the chemical shift of compound Nummax. 当然,该化学位移个数范围由用户根据实际需要设定。 Of course, the number of the chemical shift range set by the user according to actual needs.

[0034]进一步的,在本实施例中,预先存储用于与待测混合物进行对比的参考化合物,于是,在步骤SllO之前,还可以包括:存储多个参考化合物、所述多个参考化合物分别对应的核磁共振碳谱数据,以及获取所述多个参考化合物的核磁共振碳谱数据时使用的溶剂。 [0034] Further, in the present embodiment, previously stored for comparison with the reference compound mixture to be tested, then, prior to step SllO, may further comprise: storing a plurality of reference compounds, each of the plurality of reference compound 13C NMR spectral data corresponds to, and a solvent used for obtaining the plurality of reference C NMR data of compound.

[0035]即该多个参考化合物为已知其结构、碳谱数据以及获取该碳谱数据时所用的溶剂的化合物。 [0035] The compound solvent when the structure known reference compound, 13C NMR data acquisition and data used for the carbon spectra, i.e. the plurality. 以使可根据该多个已知的参考化合物确定待测混合物的结构。 So that the structure can be determined based on the plurality of test mixtures known reference compound.

[0036]步骤S120:从多个参考化合物对应的核磁共振碳谱数据中获取使用溶剂为所述比对条件中的溶剂以及化学位移的个数在所述个数范围内的多个一级筛选碳谱数据。 [0036] Step S120: acquiring data from a plurality of reference C NMR compounds corresponding to the number of the plurality of screened using a solvent, and the chemical shift of the solvent conditions within a range of the number of the ratio C-NMR data.

[0037]即从多个参考化合物对应的碳谱数据中筛选出使用溶剂为用户输入的比对条件中的溶剂,化学位移的个数在输入的化学位移的个数范围内的碳谱数据,筛选出来的化合物的碳谱数据即为需要获取的一级筛选碳谱数据。 [0037] screened i.e. a carbon number of spectral data using a solvent as a solvent, the chemical shift ratio on condition that the user is in the chemical shift range of the number of carbon from the input spectrum data corresponding to a plurality of the reference compound, a filter filtering out data C-NMR spectral data of the compound is the carbon needs to be acquired.

[0038]例如,若某参考化合物的碳谱数据获取时使用的溶剂与比对条件中的溶剂一致,其碳谱数据的化学位移个数在Nummax与Nummin之间,则存储该参考化合物对应的碳谱数据为一个一级筛序碳谱数据。 [0038] For example, the conditions of the same solvent used for the solvent, if the carbon spectrum data acquisition and a ratio of the reference compound, chemical carbon number of displacement between the spectral data and Nummax numMin, which is stored corresponding to the reference compound C-NMR data of one screen is a sequence C-NMR data.

[0039]步骤S130:根据所述容差,从多个一级筛选碳谱数据中查找满足预设条件的核磁共振碳谱数据,获得多个二级筛选碳谱数据。 [0039] Step S130: The tolerance of the screened from a plurality of carbon C NMR spectrum data lookup data meeting a preset condition, a plurality of secondary screening C-NMR data.

[0040]在多个一级筛序碳谱数据中,可能部分一级筛序碳谱数据相似于待测混合物中某些成分的碳谱数据,部分一级筛序碳谱数据与待测混合物中的成分的碳谱数据均不相似或者相似度极低。 [0040] In a more sieve carbon spectra data sequence, the sequence may be part of a screen similar to the mixture of carbon spectrum data measured spectral data of some carbon component, the carbon portion of a spectral data sequence and screening test mixture carbon component in the spectral data, or not similar to a very low degree of similarity. 于是,对多个一级筛序碳谱数据进行进一步的筛选。 Thus, a sequence of a plurality of screens C-NMR data for further screening. 可以理解的,待测混合物中的成分即为待测混合物中包括的化合物。 Can be appreciated, the test compound is the mixture component included in the mixture tested.

[0041 ]在进一步筛选过程中,将每个一级筛序碳谱数据的每个化学位移与待测有机混合物中的化学位移比较,再以比较的差值与容差进行比较。 [0041] In a further screening process, the chemical shift of each chemical shift comparison with a test spectrum to each screen data sequence an organic carbon in the mixture, and then to compare the difference with a tolerance compared. 具体的,如图3所示,对多个一级筛序碳谱数据进一步筛选,以获得二级筛选碳谱数据的步骤可以包括: Specifically, as shown in FIG. 3, a plurality of further screening of a sieve carbon spectra data sequence to obtain a two step screening carbon spectra data may include:

[0042]步骤S131:依次获取所述多个一级筛选碳谱数据中的每个一级筛选碳谱数据的每个化学位移与所述待测有机混合物的碳谱数据的化学位移的差值的绝对值,得到对应每个一级筛选碳谱数据的多个第一绝对值。 [0042] Step S131: sequentially acquiring a plurality of filters each filter value for each one carbon chemical shift spectrum data is spectrum data carbon chemical shift of the carbon spectrum data of the tested organic mixture absolute value, to give each corresponding to a plurality of filter carbon spectra of the first absolute value data.

[0043]步骤S132:当相应的一级筛选碳谱数据对应的小于或等于所述容差的第一绝对值的个数与该一级筛选碳谱数据的化学位移的个数的比值大于或等于第一预定阈值,存储相应的一级筛选碳谱数据为二级筛选碳谱数据。 [0043] Step S132: When the ratio is less than or equal to the number of said first absolute value tolerance number of a filter corresponding C-NMR chemical shift data corresponding to the spectral data of a carbon filter is greater than or It is equal to a first predetermined threshold value, storing the corresponding data of a spectral filter carbon filter for the two C-NMR data.

[0044]当然,在本实施例中,可以先将多个一级筛选碳谱数据进行排序,其排序方式与待测有机混合物的碳谱数据中化学位移的排序方式相同。 [0044] Of course, in the present embodiment, the first plurality of filter carbon can sort a spectral data, spectral data which is the same sort of carbon and organic mixture to be measured in the chemical shift sort. 通常,待测有机混合物的碳谱数据中化学位移以从小到大的排序方式进行排序,则多个一级筛选碳谱数据以由小到大的方式进行排序。 Typically, a mixture of organic carbon measured spectral data in Chemical shifts are sorted in ascending sort, the plurality of carbon filter spectrum data in a manner ascending sort. 再对排序后的一级筛选碳谱数据进行筛选。 C-NMR data and then screening a sorted screening.

[0045]从第一个一级筛选碳谱数据开始,依次将每个一级筛选碳谱数据的化学位移与待测有机混合物的碳谱数据的化学位移进行比较。 [0045] The start of the first filter from a C-NMR data, chemical shifts sequentially each of a mixture of organic carbon filter and the spectrum data measured carbon spectra chemical shift data are compared.

[0046]具体的,对于某一个一级筛选碳谱数据,当前一级筛选碳谱数据的化学位移与待测有机混合物的碳谱数据的化学位移进行一一比较。 [0046] Specifically, for one comparison of a filter for a certain carbon spectra data, the current filter with a test carbon spectra chemical shift data a mixture of organic carbon chemical shift spectrum data. 对于当前一级筛选碳谱数据的其中某个化学位移,通过比较,获得对应当前化学位移的第一绝对值,若对应当前化学位移的第一绝对值中存在小于或等于容差的第一绝对值,则认为当前化学位移对应一个小于或等于所述容差的第一绝对值。 For carbon spectra data of the current filter wherein a certain chemical shift, by comparing the obtained absolute value of a first current corresponding to the chemical shift, corresponding to a first current if the absolute value of the chemical shift in the presence of the first absolute difference is less than or equal to the tolerance value, that the current corresponding to a chemical shift of less than or equal to the first absolute value tolerance. 可以理解的,该当前化学位移为当前一级筛选碳谱数据中在进行处理的一个化学位移。 Is to be understood that the current screening a chemical shift of this C-NMR chemical shift data during a process.

[0047]需要说明的是,在本实施例中,从当前化学位移对应的第一个第一绝对值开始,若获得小于或等于容差的第一绝对值,则停止当前化学位移对应的第一绝对值与容差的比较,进入当前一级筛选碳谱数据的下一个化学位移对应的第一绝对值与容差的比较。 [0047] Incidentally, in the present embodiment, a first absolute value from the first current corresponding to the chemical shift, if the first absolute value obtained is equal to or less than the tolerance, the first current is stopped corresponding to the chemical shift comparing an absolute value of a tolerance of the current filter into the first absolute tolerance compared with the next chemical shift spectrum data corresponding to a carbon.

[0048]当然,在获取对应当前化学位移的第一绝对值的过程中,当前化学位移每与待测有机混合物的碳谱数据中的化一个学位移进行比较,获得一个第一绝对值,则以该第一绝对值与容差进行比较,若比较结果为第一绝对值小于或等于容差,则存储当前化学位移获得一个小于或等于容差的第一绝对值,此时,不再对当前化学位移进行比较,进入当前一级筛选碳谱数据的下一个化学位移与待测有机混合物的碳谱数据中的化学位移的比较过程。 [0048] Of course, the process of acquiring the absolute value of the first current corresponding to the chemical shift, the current is compared with each of the chemical shift of a carbon chemical shift spectrum data measured in the organic mixture to obtain a first absolute value, then compared to the first absolute value and tolerance, and if the result is less than or equal to the first absolute value tolerance, chemical shifts obtained is stored current first absolute value equal to or less than a tolerance, then, no longer comparing the current chemical shifts, the current into the screening process comparison of chemical shifts of the carbon spectrum data organic mixture with a test at a chemical shift of carbon in a spectrum data.

[0049]若某个化学位移的对应的所有的第一绝对值均大于容差,则认为该化学位移不对应存在小于或等于容差的第一绝对值。 [0049] If all the absolute values ​​are greater than a first tolerance corresponding to a chemical shift, chemical shift is considered that the absolute value does not correspond to the presence of less than or equal to a first tolerance.

[0050]当当前一级筛选碳谱数据的所有化学位移均与待测有机混合物的碳谱数据的化学位移比较结束,获取对应当前一级筛选碳谱数据的小于或等于所述容差的第一绝对值的个数,并且进入下一个一级筛选碳谱数据的所有化学位移与待测有机混合物的碳谱数据的化学位移的比较。 [0050] When all the carbon chemical shift spectrum data of this filter are a comparison with a test chemical shift ends organic mixture of carbon spectra data, obtaining second filter corresponding to the current carbon spectra data is equal to or less than a tolerance comparing an absolute value of a chemical shift of all of the number, and the next carbon filter enters a chemical shift spectrum data with a mixture of organic carbon measured spectrum data.

[0051 ]由于每个一级筛选碳谱数据对应多个化学位移,则对应每个一级筛选碳谱数据,可能存在一定数量个小于或等于容差的第一绝对值。 [0051] Since each filter corresponding to a plurality of C-NMR chemical shift data a, the data corresponding to each filter a carbon spectra, there may be a small amount of the first absolute value than or equal to a certain tolerance. 若其中某个一级筛选碳谱数据对应的小于或等于所述容差的第一绝对值的个数与该一级筛选碳谱数据中的化学位移的个数的比值大于或等于第一阈值,则将该对应的一级筛选碳谱数据存储为二级筛选碳谱数据,并且,存储该一级筛选碳谱数据对应的比值,该比值表示该对应的一级筛选碳谱数据与待测有机混合物的相似度,可以理解的,同时存储该比值为对应的二级筛选碳谱数据与待测有机混合物的相似度。 Ratio less than or equal to the number of tolerance if the absolute value of the first number of a filter wherein one carbon spectral data corresponding to the filter carbon spectra chemical shift data is equal to or greater than a first threshold value , then the carbon filter a stored spectrum data corresponding to the spectral data for the secondary screening of carbon, and a carbon filter stores the spectral data corresponding to the ratio, expressed as the ratio of the spectral data with a carbon filter to be tested to the corresponding similarity organic mixture may be appreciated, while the ratio is stored in the corresponding secondary screening similarity C-NMR data of the organic mixture to be tested.

[0052]步骤S140:根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分。 [0052] Step S140: The carbon spectra of the plurality of secondary screening data to determine the components of the organic mixture to be tested.

[0053]对应多个一级筛选碳谱数据,获得多个满足预设条件的二级筛选碳谱数据,可以判定待测混合物对应的成分包括该多个二级筛选碳谱数据对应的化合物。 [0053] Screening of a carbon spectra corresponding to the plurality of data to obtain a plurality of secondary screening C-NMR data satisfies predetermined conditions, the mixture can be determined that the test includes a plurality of components corresponding to two carbon filter spectral data corresponding compound. 并且,可以向用户显示获得的二级筛选碳谱数据及其对应的化合物结构,同时可以显示每个二级筛选碳谱数据对应的相似度。 Further, the display can be screened two carbon compounds and spectral data corresponding to the user, while the secondary screening can display each carbon spectra data corresponding similarity.

[0054]另外,还可以以获得的二级筛选碳谱数据为标准,再多次进行筛选,以获得待测混合物的成分的多种组合方式,如第二实施例所述。 [0054] Further, the carbon filter may also be two spectral data obtained for a standard, then repeatedly screened to obtain the components of the mixture to be tested in various combinations, as described in the second embodiment.

[0055]当然,若对应待测混合物,没有获得二级筛选碳谱数据,则认为无法确认该待测混合物的成分。 [0055] Of course, if a mixture of the corresponding measured, no secondary screening carbon spectra data is obtained, it is unable to confirm that the composition of the mixture to be tested.

[0056] 第二实施例 [0056] Second Embodiment

[0057]本实施例为根据二级筛选碳谱数据,再多次进行筛选,该多次筛选的每一次筛选得到的碳谱数据对应的化合物为待测混合物的一种成分的组成方式。 [0057] According to the present embodiment is a secondary screening carbon spectra data, a plurality of times and then screened, the screened carbon multiple spectral data corresponding to each of the screened compound as one component of the mixture composition of embodiment tested.

[0058]与第一实施例相比,对应本实施例在步骤S131的存储相应的一级筛选碳谱数据为二级筛选碳谱数据,如图4所示,还包括步骤210:对应每个二级筛选碳谱数据,删除待测有机混合物的核磁共振碳谱数据中小于或等于所述容差的第一绝对值对应的化学位移,获得对应每个二级筛选碳谱数据的新待测碳谱数据。 [0058] Compared with the first embodiment, corresponding to the spectral data of the present embodiment secondary screening carbon carbon filter corresponding spectral data in the storing step S131 in one embodiment is shown in Figure 4, further comprising the step of 210: corresponding to each secondary screening carbon spectra data, the test data deletion C NMR organic mixture is less than or equal to the first absolute value corresponding to the chemical shift tolerance is obtained corresponding to each test two new spectrum data carbon filter C-NMR data.

[0059]由于获取的二级筛选碳谱数据为满足预设条件的一级筛选碳谱数据,则对应每个二级筛选碳谱数据,存在多个小于或等于所述容差的第一绝对值。 [0059] Since the two filter carbon filter C-NMR spectral data of the data to satisfy a preset condition is acquired, the corresponding data for each carbon spectra secondary screening, the presence of a plurality of first absolute difference is less than or equal to the tolerance of value. 由于第一绝对值为一级筛选碳谱数据的化学位移与待测有机混合物的碳谱数据的化学位移比较得到,则每个第一绝对值在待测有机混合物的碳谱数据中对应一个化学位移。 Since the first absolute value is a filter carbon chemical shift spectrum data of the spectral data C organic mixture with a test comparison of the chemical shifts obtained, each corresponding to a first absolute value of the carbon chemistry of the spectral data measured in the organic mixture displacement. 在本实施中,对应每个二级筛选碳谱数据,将待测有机混合物的碳谱数据中与小于或等于所述容差的第一绝对值对应的化学位移删除。 In the present embodiment, the filter corresponding to each of the two carbon spectra data, the spectral data measured carbon to remove organic mixture of chemical shift corresponding to the first absolute value is less than or equal to the tolerance. 对应每个二级筛选碳谱数据,分别获得一个新待测碳谱数据。 Each filter corresponds to two carbon spectra data were measured to obtain a new C-NMR data.

[0060] 请参见图4,在本实施例中,步骤S140包括: [0060] Referring to FIG 4, in the present embodiment, step S140 comprises:

[0061 ]步骤S220:对应每个二级筛选碳谱数据,依次获取所述多个一级筛选碳谱数据中的每个一级筛选碳谱数据的每个化学位移与所述新待测碳谱数据的化学位移的差值的第二绝对值,获得对应每个一级筛选碳谱数据的多个第二绝对值。 [0061] Step S220: corresponding to each of the two filter carbon spectra data, a plurality of sequentially acquiring the one filter each filter each of the carbon chemical shifts of the carbon spectrum data of the spectral data in the new test carbon second absolute value of the difference of the chemical shift spectrum data is obtained corresponding to each of a plurality of filter carbon spectra second absolute value data.

[0062]步骤S230:当相应的一级筛选碳谱数据对应的小于或等于所述容差的第二绝对值的个数与该一级筛选碳谱数据的化学位移的个数比值大于或等于第二预定阈值,对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据为三级筛选碳谱数据。 [0062] Step S230: when the number ratio is less than or equal to the second absolute value tolerance number of a filter corresponding C-NMR chemical shift data corresponding to the spectral data of a carbon filter is greater than or equal to the second predetermined threshold value, corresponding to the current data stored in secondary screening carbon spectra corresponding to a filter carbon filter carbon spectrum data for the three spectral data.

[0063]可以理解的,对应每个二级筛选碳谱数据,三级筛选碳谱数据的获取方式与第一实施例中二级筛选碳谱数据的获取方式相似。 [0063] It will be appreciated, the filter corresponding to each of the two carbon spectra data, tertiary screening carbon spectra data acquisition mode obtaining similar manner as in Example C-NMR data of the first two filter embodiment.

[0064]具体的,可以先将所述多个二级筛选碳谱数据按照二级筛选碳谱数据对应的比值从大到小进行排序。 [0064] Specifically, the first plurality may be two spectral filters carbon filter to sort data according to two carbon spectra corresponding to the data in descending ratio. 即将二级筛选碳谱数据按照其对应的相似度从大到小进行排序。 Screening is about two carbon sorted by similarity score data corresponding descending.

[0065]对应每个二级筛选碳谱数据,从第一个一级筛选碳谱数据开始,依次将每个一级筛选碳谱数据的化学位移与新待测碳谱数据的化学位移进行比较。 [0065] The spectral data corresponding to each of the two carbon filter, carbon filter starts first from a spectral data, chemical shift in turn a filtering carbon chemical shift of each spectral data with the new measured data comparing carbon spectra .

[0066]比较过程中,对于某一个一级筛选碳谱数据,该一级筛选碳谱数据的化学位移与新待测碳谱数据的化学位移进行一一比较。 [0066] The comparison process, one by one for comparing a certain screening a carbon spectra data, the spectral filter carbon chemical shift data a new chemical shift of carbon measured spectrum data. 对于当前一级筛选碳谱数据的其中某个化学位移,通过比较,计算该化学位移与新待测碳谱数据的化学位移的差值,并且计算该差值的绝对值,获得对应该化学位移的第二绝对值。 For carbon spectra data of the current filter wherein a certain chemical shift, by comparing the difference calculated with the chemical shift of the new spectrum data measured carbon chemical shift, and calculates the absolute value of the difference, should obtain chemical shift the second absolute values.

[0067]在获取对应当前化学位移的第二绝对值的过程中,当前化学位移每与新待测碳谱数据中的一个化学位移进行比较,获得一个第二绝对值,则以该第二绝对值与容差进行比较,若比较结果为第二绝对值小于或等于容差,则存储当前化学位移获得一个小于或等于容差的第二绝对值,即当前化学位移对应的一级筛选碳谱数据的小于或等于容差的第二绝对值的个数加一。 [0067] In obtaining second absolute value corresponding to the current process of chemical shift, chemical shift of each of the current is compared with a measured new carbon spectra chemical shift data, a second absolute value is obtained, the second absolute places values ​​and tolerances are compared, and if the result is less than or equal to the second absolute value tolerance, chemical shifts obtained is stored current second absolute value equal to or less than a tolerance, i.e., a screening current carbon spectra corresponding to chemical shifts the number of second absolute value is less than or equal to the tolerance data plus one. 此时,不再对当前化学位移进行比较,进入当前一级筛选碳谱数据的下一个化学位移与新待测碳谱数据中的化学位移的比较过程。 At this time, no chemical shift compared to the current, the current filter into the next chemical shift comparison process test new chemical shift in the carbon spectrum data of one carbon spectral data.

[0068]则对应当前二级筛选碳谱数据,可获得每个一级筛选碳谱数据对应的第二绝对值的个数。 [0068] The current corresponding to the secondary screening carbon spectra data, the absolute value of the second carbon number of spectral data corresponding to each of a filter obtainable. 当某个一级筛选碳谱数据对应的小于或等于所述容差的第二绝对值的个数与该一级筛选碳谱数据中的化学位移的个数的比值大于或等于第二阈值,则将该对应的一级筛选碳谱数据存储为三级筛选碳谱数据,并且该三级筛选碳谱数据与相应的二级筛选碳谱数据对应存储。 When the ratio is less than or equal to the number of said second absolute value tolerance of a filter of a carbon spectrum data corresponding to the screening of chemical shift of the carbon spectra data a number greater than or equal to the second threshold value, the carbon filter corresponding to the spectral data stored in a filtering data for the three C-NMR, and the spectra of three carbon filter data and corresponding spectral data corresponding to two carbon filter is stored.

[0069]进一步的,在将一级筛选碳谱数据存储为三级筛选碳谱数据时,对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据对应的比值,该比值表示该对应的一级筛选碳谱数据与待测有机混合物的相似度,可以理解的,也表示该一级筛选碳谱数据存储为的三级筛选碳谱数据与待测有机混合物的相似度。 [0069] Further, in the spectrum data stored in a carbon filter is the carbon spectrum data tertiary screening, secondary screening carbon spectra corresponding to the current data stored in a corresponding carbon filter spectrum data corresponding to the ratio, the ratio indicates the correspondence a carbon filter similarity score data and the organic mixture to be measured, will be understood, it said filtering carbon spectra data is stored as the similarity of the three carbon filter and spectral data that an organic mixture to be measured.

[0070]由于对应每个二级筛选碳谱数据,存在多个一级筛选碳谱数据满足其对应的小于或等于所述容差的第二绝对值的个数与该一级筛选碳谱数据中的化学位移的个数的比值大于或等于第二阈值,则对应每个二级筛选碳谱数据,可能存在多个三级筛选碳谱数据。 [0070] Since the filter corresponding to each of the two carbon spectra data, a plurality of carbon filters to meet the number of spectral data of the second absolute value less than or equal to the tolerance thereof corresponding to the spectrum data of a carbon filter the ratio of the number of chemical shift is greater than or equal to the second threshold value, the corresponding spectral data for each two carbon filter, there may be more than three carbon filter spectral data.

[0071]进一步的,在对应每个二级筛选碳谱数据获取三级筛选碳谱数据的过程中,对于每一个一级筛选碳谱数据,对应当前一级筛选碳谱数据删除新待测碳谱数据中与小于或等于所述容差的第二绝对值对应的化学位移。 [0071] Further, each of the two corresponding spectral filter carbon filter during the data acquisition three carbon spectra data, a carbon filter for each spectral data, spectral data corresponding to the current carbon filter test a new carbon deleted chemical shift spectrum data with the corresponding second absolute value is less than or equal to the tolerance. 可以理解的,进行删除操作的新待测碳谱数据为与相应的二级筛选碳谱数据对应的新待测碳谱数据,并不影响其他二级筛选碳谱数据对应的新待测碳谱数据。 New test data can be appreciated that the carbon spectrum, the delete operation for the carbon spectra corresponding secondary screening test data corresponding to the new C-NMR data, does not affect the other two filters carbon spectra measured data corresponding to the new C-NMR data.

[0072]并且,对应每个二级筛选碳谱数据,在其对应的新待测碳谱数据的化学位移个数小于所述个数范围的最小值,则对应该二级筛选碳谱数据获取三级筛选碳谱数据的过程结束,获取下一个二级筛选碳谱数据对应的三级筛选碳谱数据。 [0072] Further, the carbon spectra corresponding to each of the secondary screening data, measured in the number of new spectrum data corresponding carbon chemical shift less than the minimum number of the range, then access to the carbon filter should be two spectral data tertiary screening carbon spectra data process ends, next obtain a secondary screening spectral data corresponding to three carbon carbon filter spectral data.

[0073]步骤S240:获取每个二级筛选碳谱数据对应的化合物以及与相应的二级筛选碳谱数据对应存储的三级筛选碳谱数据对应的化合物作为所述待测有机混合物中成分的一种组合方式,获得所述待测有机混合物中成分的多种组合方式。 [0073] Step S240: acquiring spectral data for each two carbon filters corresponding to the respective compounds and the spectral data corresponding to two carbon filter tertiary screening carbon stored spectral data corresponding to the organic compound as the test mixture components a composition manner, various combinations of the test mixture in the organic component.

[0074]在本实施例中,对应每个二级筛选碳谱数据,可能存在多个三级筛选碳谱数据,以一个二级筛选碳谱数据及其对应的三级筛选碳谱数据作为一组,该组的碳谱数据对应的化合物即为待测有机混合物中成分的一种可能的组合方式。 [0074] In the present embodiment, each of the corresponding secondary screening carbon spectra data, a plurality of spectrum data tertiary screening carbons there may be, to a secondary screening and tertiary screening carbon carbon spectrum data corresponding to the spectral data as a group, the compounds of the group carbon spectra data corresponding to a possible test is the combination of the organic component in the mixture. 例如,某组中的二级筛选碳谱数据及其对应的三级筛选碳谱数据对应的化合物分别为A、B、C,则该待测有机混合物的成分的一种组合方式为A、B、C。 For example, in a group of two carbon filter and the spectral data corresponding to three carbon filter corresponding to the spectral data for the compounds are A, B, C, the tested embodiment a combined organic component mixture A, B, , C.

[0075]由于存在多个二级筛选碳谱数据,则可以理解的,在本实施例中,待测有机混合物的成分存在多种组合方式。 [0075] Because of the presence of a plurality of secondary screening carbon spectra data, it can be understood that, in the present embodiment, the organic component is present in the test mixture in various combinations.

[0076]将获得的待测有机混合物的成分的多种组合方式均向用户显示,具有的,可以显示每种组合方式中包括的化合物及其结构、对应的碳谱数据以及每个化合物对应的相似度。 [0076] The various combinations of components to be measured are obtained organic mixture displayed to the user, it has to be displayed, and structure of each compound included in the combination, and the carbon spectra data corresponding to each of the corresponding compounds similarity. 可以理解的,当将所述多个二级筛选碳谱数据按照二级筛选碳谱数据对应的比值从大到小进行排序,则多种组合方式的显示从相似度最高的开始。 , When the plurality of secondary screening C-NMR data are sorted in a secondary screen data corresponding to the carbon spectra in descending ratio, is displayed in various combinations with the highest degree of similarity can be understood from the start.

[0077]当然,可以理解的,在本实施例中,也不一定对应所有二级筛选碳谱数据获取其对应的三级筛选碳谱数据,也可以是只对应其中部分二级筛选碳谱数据进行处理。 [0077] Of course, it is understood that, in the present embodiment, the filter does not necessarily correspond to all the two C-NMR spectrum data acquiring three carbon filter corresponding data, which may correspond to only a portion of the secondary spectral data carbon filter for processing.

[0078] 第三实施例 [0078] Third embodiment

[0079]图5示出了本发明第三实施例提供的利用核磁共振碳谱数据确定有机混合物成分的装置300,请参见图5,该装置包括: [0079] FIG. 5 shows an apparatus 300 is determined using 13C NMR spectrum data of the organic components of the mixture provided by the third embodiment of the present invention, see Figure 5, the apparatus comprising:

[0080]接收模块310,用于接收待测有机混合物的碳谱数据及其比对条件,所述比对条件包括容差、获得该待测有机混合物的碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围; [0080] The receiving module 310 for receiving a mixture of organic carbon measured spectral data and the conditions, when conditions include tolerance, carbon spectra data obtained organic mixture used in the test and the ratio of the solvent to be aligned the number of chemical shift range of measurement of the organic compounds in the mixture;

[0081] 一级筛选碳谱数据获取模块320,用于从多个参考化合物对应的碳谱数据中获取使用溶剂为所述比对条件中的溶剂以及化学位移的个数在所述个数范围内的多个一级筛选碳谱数据; [0081] Screening of a C-NMR data acquisition module 320, a solvent is used for acquiring data from a plurality of reference spectra of a carbon compound corresponding to the ratio of the number range of the number of conditions of solvent and chemical shifts a plurality of spectrum data in a carbon filter;

[0082] 二级筛选碳谱数据获取模块330,用于根据所述容差,从多个一级筛选碳谱数据中查找满足预设条件的核磁共振碳谱数据,获得多个二级筛选碳谱数据; [0082] secondary screening C-NMR data acquisition module 330, the tolerance for screening from a plurality of carbon C NMR spectrum data lookup data meeting a preset condition, a plurality of secondary screening The carbon spectral data;

[0083]成分确定模块340,用于根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分。 [0083] component determination module 340, according to the plurality of secondary screening for carbon spectra data to determine the composition of the organic mixture to be tested.

[0084]进一步的,所述二级筛选碳谱数据获取模块330包括: [0084] Further, the secondary screening C-NMR data acquisition module 330 includes:

[0085]计算单元331,用于依次获取所述多个一级筛选碳谱数据中的每个一级筛选碳谱数据的每个化学位移与所述待测有机混合物的核磁共振碳谱数据的化学位移的差值的绝对值,得到对应每个一级筛选碳谱数据的多个第一绝对值。 [0085] The calculation unit 331 configured to sequentially obtain each of the plurality of screening a chemical shift of each filter carbon C-NMR spectral data of the data in the 13C NMR spectrum data measured in a mixture of organic chemical shifts of the absolute differences, each corresponding to a filter to obtain a plurality of spectral data of the first absolute value of carbon.

[0086]碳谱数据获取单元332,用于当相应的一级筛选碳谱数据对应的小于或等于所述容差的第一绝对值的个数与该一级筛选碳谱数据的化学位移的个数的比值大于或等于第一预定阈值,存储相应的一级筛选碳谱数据为二级筛选碳谱数据。 [0086] C-NMR data acquiring unit 332, when the chemical shift for a filter corresponding spectral data corresponding to the carbon number of the first absolute value is equal to or less than the tolerance of the carbon filter and the spectrum data of a the ratio of the number equal to or greater than a first predetermined threshold value, a carbon filter corresponding to the spectral data stored in a secondary screening C-NMR data.

[0087]进一步的,在本实施例中,还可以对一级筛选碳谱数据进行排序,于是,还可以包括排序模块:将所述多个一级筛选碳谱数据以所述待测有机混合物的核磁共振碳谱数据中化学位移的排序方式进行排序。 [0087] Further, in the present embodiment, a further filtering may be ordered carbon spectra data, then, the module may further include ordering: the spectral data of a plurality of carbon filters to the organic mixture to be tested Sort Sort chemical shift of the carbon nuclear magnetic resonance spectral data.

[0088]进一步的,在本实施例中,还包括删除模块,用于对应每个二级筛选碳谱数据,删除待测有机混合物的核磁共振碳谱数据中小于或等于所述容差的第一绝对值对应的化学位移,获得对应每个二级筛选碳谱数据的新待测碳谱数据。 [0088] Further, in the present embodiment, further comprising a deleting module configured to filter corresponding to each of the two carbon spectra data, remove the organic compounds to be tested C NMR data of equal to or less than the tolerance an absolute value of a chemical shift corresponding to obtain new spectrum data corresponding to each of the tested carbon carbon spectra secondary screening data.

[0089]在本实施例中,还可以对碳谱数据进行进一步筛选,于是,可以包括: [0089] In the present embodiment, may be further screened for carbon spectra data, thus, may include:

[0090]计算单元331还用于,对应每个二级筛选碳谱数据,依次获取所述多个一级筛选碳谱数据中的每个一级筛选碳谱数据的每个化学位移与所述新待测碳谱数据的化学位移的差值的第二绝对值,获得对应每个一级筛选碳谱数据的多个第二绝对值; [0090] The calculation unit 331 is further configured to filter corresponding to each of the two carbon spectra data, a plurality of sequentially acquiring the displacement of each of a chemical filters each filter carbon C-NMR spectral data of the data second absolute value difference between the chemical shifts of the carbon test new spectrum data, corresponding to each of the second absolute value to obtain a plurality of filter carbon spectra data;

[0091]碳谱数据获取单元332还用于,当相应的一级筛选碳谱数据对应的小于或等于所述容差的第二绝对值的个数与该一级筛选碳谱数据的化学位移的个数比值大于或等于第二预定阈值,对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据为三级筛选碳谱数据; [0091] C-NMR data acquisition unit 332 is further configured to, when the number is less than or equal to the absolute value of the second tolerance of a filter corresponding C-NMR chemical shift data corresponding to the spectral data of a carbon filter a ratio of the number equal to or greater than a second predetermined threshold value, corresponding to the current data stored in secondary screening carbon spectra corresponding to a filter carbon filter spectral data for the three C-NMR data;

[0092]成分确定模块340,还用于获取每个二级筛选碳谱数据对应的化合物以及与相应的二级筛选碳谱数据对应存储的三级筛选碳谱数据对应的化合物作为所述待测有机混合物中成分的一种组合方式,获得所述待测有机混合物中成分的多种组合方式。 [0092] determining component module 340, each two tertiary screening filter data corresponding to the carbon spectra and the corresponding compounds screened two C-NMR spectral data C corresponding to the stored data corresponding to the compound to be tested further for obtaining a a composition of the organic mixture constituents embodiment, the various combinations tested is obtained organic mixture components.

[0093]进一步的,在本实施例中,碳谱数据获取单元332还用于,对应当前一级筛选碳谱数据,删除新待测碳谱数据中小于或等于所述容差的第二绝对值对应的化学位移。 [0093] Further, in the present embodiment, the carbon spectra data obtaining unit 332 is further configured, corresponding to a current filter carbon spectra data, delete the new C-NMR data measured in less than or equal to the second absolute tolerance chemical shift values ​​corresponding to.

[0094]当然,在本实施例中,排序模块还用于将所述多个二级筛选碳谱数据按照二级筛选碳谱数据对应的比值从大到小进行排序。 [0094] Of course, in the present embodiment, the ranking module is further configured to filter the plurality of two C-NMR data are sorted in a secondary screen data corresponding to the ratio of the carbon spectra descending.

[0095]当然,在本实施中,预先存储多个参考化合物,于是,可以包括存储模块350,用于存储多个参考化合物、所述多个参考化合物分别对应的碳谱数据,以及获取所述多个参考化合物的碳谱数据时使用的溶剂。 [0095] Of course, in the present embodiment, a plurality of previously stored reference compounds, thus, may include a storage module 350 for storing a plurality of reference compounds, the carbon spectra plurality of data corresponding to each reference compound, and obtaining the a plurality of solvent used in the carbon spectrum data reference compounds.

[0096]当然,在本实施例中,存储模块350还可以用于存储相应的一级筛选碳谱数据为二级筛选碳谱数据使,存储相应的一级筛选碳谱数据对应的比值;对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据为三级筛选碳谱数据时,对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据对应的比值。 Carbon filter spectral data [0096] Of course, in the present embodiment, the storage module 350 may also be used to store a respective one of two carbon filter so that spectrum data, the corresponding stored spectral data corresponding to a filtering carbon ratio; corresponding to when the current data stored in secondary screening carbon spectra corresponding to a filter carbon filter carbon spectrum data for the three spectral data, corresponding to the current data stored in secondary screening C-NMR spectrum of a carbon filter corresponding data corresponding to the ratio.

[0097]综上所述,本发明实施例提供的利用核磁共振碳谱数据确定有机混合物成分的方法及装置,根据待测有机混合物的碳谱数据及比对条件中的溶剂和待测有机混合物中化合物的化学位移的个数范围,从参考化合物中获取多个一级筛选碳谱数据,再根据容差,从多个一级筛选碳谱数据筛选满足预设条件的多个二级筛选碳谱数据,根据该多个二级筛选碳谱数据即可确定该待测有机混合物的成分。 [0097] In summary, a method and apparatus utilizing C NMR data confirmed that the organic components of the mixture provided in this embodiment of the invention, according to the carbon spectra and the measured data of the organic mixture ratio of the mixture of organic solvent and test conditions the number of chemical shift range of the compound, obtained from a plurality of filtering the reference compound C NMR data, then according to the tolerance, the spectral filter carbon filter satisfies a preset condition data from a plurality of carbon plurality of secondary screening spectrum data, based on the plurality of secondary screening data to determine the composition of carbon spectra of the organic compounds to be tested. 具有更快的处理速度及更短的处理时间。 It has a faster processing and shorter processing times.

[0098]在本申请所提供的几个实施例中,应该理解到,所揭露的装置和方法,也可以通过其它的方式实现。 [0098] In several embodiments provided herein present embodiment, it should be understood that the disclosed apparatus and methods may be implemented in other ways. 以上所描述的装置实施例仅仅是示意性的,例如,附图中的流程图和框图显示了根据本发明的多个实施例的装置、方法和计算机程序产品的可能实现的体系架构、功能和操作。 Means the above-described embodiments are merely illustrative, e.g., flowchart and block diagrams in the Figures illustrate the architecture according to the present invention, a plurality of embodiments of the apparatus, methods and computer program products may implement the functions and operating. 在这点上,流程图或框图中的每个方框可以代表一个模块、程序段或代码的一部分,所述模块、程序段或代码的一部分包含一个或多个用于实现规定的逻辑功能的可执行指令。 In this regard, the flowchart or block diagrams may represent a portion of each block in a module, segment, or portion of code, a module, segment, or portion of code that comprises one or more devices for implementing the specified logical function executable instructions. 也应当注意,在有些作为替换的实现方式中,方框中所标注的功能也可以以不同于附图中所标注的顺序发生。 It should also be noted that, as an alternative, in some implementations, the functions noted in the block may be different from the order noted in the figures occur. 例如,两个连续的方框实际上可以基本并行地执行,它们有时也可以按相反的顺序执行,这依所涉及的功能而定。 For example, two consecutive blocks may in fact be executed substantially concurrently, they may sometimes be executed in the reverse order, depending upon the functionality involved may be. 也要注意的是,框图和/或流程图中的每个方框、以及框图和/或流程图中的方框的组合,可以用执行规定的功能或动作的专用的基于硬件的系统来实现,或者可以用专用硬件与计算机指令的组合来实现。 Also it is noted that each block of the flowchart in block diagram, as well as combinations and / or block diagrams and / or flowchart block may perform the specified functions or acts dedicated hardware-based systems implemented with , or may be special purpose hardware and computer instructions to implement.

[0099]另外,在本发明各个实施例中的各功能模块可以集成在一起形成一个独立的部分,也可以是各个模块单独存在,也可以两个或两个以上模块集成形成一个独立的部分。 [0099] Further, examples of the functional modules in the various embodiments of the present invention may be integrated together to form a separate section, the individual modules may be present alone, may be two or more modules are integrated to form a separate part.

[0100]所述功能如果以软件功能模块的形式实现并作为独立的产品销售或使用时,可以存储在一个计算机可读取存储介质中。 [0100] If the function is implemented as a separate product sold or used in the form of functional software modules may be stored in a computer-readable storage medium. 基于这样的理解,本发明的技术方案本质上或者说对现有技术做出贡献的部分或者该技术方案的部分可以以软件产品的形式体现出来,该计算机软件产品存储在一个存储介质中,包括若干指令用以使得一台计算机设备(可以是个人计算机,服务器,或者网络设备等)执行本发明各个实施例所述方法的全部或部分步骤。 Based on such understanding, the technical solutions of the present invention per se or contributing to the prior art or part of the technical solutions may be embodied in a software product, which computer software product is stored in a storage medium, comprising several instructions that enable a computer device (may be a personal computer, a server, or network device) to perform all or part of the steps of the methods of the various embodiments of the present invention. 而前述的存储介质包括:U盘、移动硬盘、只读存储器(R0M,Read-0nly Memory)、随机存取存储器(RAM,Random Access Memory)、磁碟或者光盘等各种可以存储程序代码的介质。 The storage medium includes: U disk, mobile hard disk, a read-only memory (R0M, Read-0nly Memory), a random access various memories (RAM, Random Access Memory), a magnetic disk, or an optical medium can store program codes . 需要说明的是,在本文中,诸如第一和第二等之类的关系术语仅仅用来将一个实体或者操作与另一个实体或操作区分开来,而不一定要求或者暗示这些实体或操作之间存在任何这种实际的关系或者顺序。 Incidentally, herein, relational terms such as first and second and the like are only used to distinguish one entity or operation from another entity or operation separate, without necessarily requiring or implying these entities or operations of between the presence of any such actual relationship or order. 而且,术语“包括”、“包含”或者其任何其他变体意在涵盖非排他性的包含,从而使得包括一系列要素的过程、方法、物品或者设备不仅包括那些要素,而且还包括没有明确列出的其他要素,或者是还包括为这种过程、方法、物品或者设备所固有的要素。 Further, the term "comprising", "containing" or any other variation thereof are intended to cover a non-exclusive inclusion, such that a process, method, article, article, or apparatus not include only those elements but not expressly listed further comprising the other elements, or further comprising such process, method, article, or apparatus inherent elements. 在没有更多限制的情况下,由语句“包括一个……”限定的要素,并不排除在包括所述要素的过程、方法、物品或者设备中还存在另外的相同要素。 Without more constraints, by the wording "include a ......" defined does not exclude the existence of additional identical elements in the element comprising a process, method, article, or apparatus.

[0101]以上所述仅为本发明的优选实施例而已,并不用于限制本发明,对于本领域的技术人员来说,本发明可以有各种更改和变化。 [0101] The foregoing is only preferred embodiments of the present invention, it is not intended to limit the invention to those skilled in the art, the present invention may have various changes and variations. 凡在本发明的精神和原则之内,所作的任何修改、等同替换、改进等,均应包含在本发明的保护范围之内。 Any modification within the spirit and principle of the present invention, made, equivalent substitutions, improvements, etc., should be included within the scope of the present invention. 应注意到:相似的标号和字母在下面的附图中表示类似项,因此,一旦某一项在一个附图中被定义,则在随后的附图中不需要对其进行进一步定义和解释。 It should be noted: like reference numerals and letters refer to similar items in the following figures, and thus once an item is defined in one figure, then the following figures need not be further defined and explained.

[0102]以上所述,仅为本发明的具体实施方式,但本发明的保护范围并不局限于此,任何熟悉本技术领域的技术人员在本发明揭露的技术范围内,可轻易想到变化或替换,都应涵盖在本发明的保护范围之内。 [0102] The above are only specific embodiments of the present invention, but the scope of the present invention is not limited thereto, any skilled in the art in the art within the technical scope of the present invention is disclosed, variations may readily occur or Alternatively, it shall fall within the protection scope of the present invention. 因此,本发明的保护范围应所述以权利要求的保护范围为准。 Accordingly, the scope of the present invention should be in the scope of the claims and their equivalents.

Claims (10)

1.一种利用核磁共振碳谱数据确定有机混合物成分的方法,其特征在于,所述方法包括: 接收待测有机混合物的核磁共振碳谱数据及其比对条件,所述比对条件包括容差、获得该待测有机混合物的核磁共振碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围; 从多个参考化合物对应的核磁共振碳谱数据中获取使用溶剂为所述比对条件中的溶剂以及化学位移的个数在所述个数范围内的多个一级筛选碳谱数据; 根据所述容差,从多个一级筛选碳谱数据中查找满足预设条件核磁共振的碳谱数据,获得多个二级筛选碳谱数据; 根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分。 1. A method for determining the organic components of the mixture using 13C NMR spectral data, characterized in that, the method comprising: receiving a test mixture of organic and 13C NMR spectral data match the conditions, the alignment condition comprises receiving difference, the obtained mixture was tested organic C NMR data upon the solvent used and the number of the test chemical shift range of organic compounds in the mixture; C NMR data from a plurality of reference compounds corresponding acquired using a solvent screening a number of said plurality of alignment conditions of the solvent and chemical shifts are within the carbon number range of the spectral data; look satisfied according to the tolerances, the carbon filter from a plurality of spectral data carbon nuclear magnetic resonance spectra predetermined condition data, a plurality of secondary screening C-NMR data; the carbon spectra of the plurality of secondary screening data to determine the components of the organic mixture to be tested.
2.根据权利要求1所述的方法,其特征在于,所述从多个一级筛选碳谱数据中查找满足预设条件的核磁共振碳谱数据,获得多个二级筛选碳谱数据包括: 依次获取所述多个一级筛选碳谱数据中的每个一级筛选碳谱数据的每个化学位移与所述待测有机混合物的核磁共振碳谱数据的化学位移的差值的绝对值,得到对应每个一级筛选碳谱数据的多个第一绝对值; 当相应的一级筛选碳谱数据对应的小于或等于所述容差的第一绝对值的个数与该一级筛选碳谱数据的化学位移的个数的比值大于或等于第一预定阈值,存储相应的一级筛选碳谱数据为二级筛选碳谱数据。 2. The method according to claim 1, wherein said carbon filter C NMR spectrum data lookup data satisfies a predetermined condition from the plurality, the plurality of secondary screening carbon spectra obtained data comprises: sequentially acquiring a plurality of said absolute differences each of a screening filter data for each chemical shift of the carbon carbon spectra and the spectral data in the test chemical shift organic mixture C NMR data, each a carbon filter to give the corresponding plurality of first absolute value spectrum data; if the tolerance is less than or equal to the number corresponding to a first absolute value of the spectral data corresponding to the carbon filter and the carbon filter a the ratio of the number of chemical shift spectrum data equal to or greater than a first predetermined threshold value, a carbon filter corresponding to the spectral data stored in a secondary screening C-NMR data.
3.根据权利要求2所述的方法,其特征在于,在得到对应每个一级筛选碳谱数据的多个第一绝对值的步骤之前,还包括:将所述多个一级筛选碳谱数据以所述待测有机混合物的核磁共振碳谱数据中化学位移的排序方式进行排序。 3. The method according to claim 2, characterized in that, prior to the first absolute value to obtain a plurality of steps each corresponding to one spectral data carbon filter, further comprising: a plurality of the filters C NMR sorting the data to be tested C NMR data of the mixture of organic chemical shifts are sorted.
4.根据权利要求2所述的方法,其特征在于,在所述存储相应的一级筛选碳谱数据为二级筛选碳谱数据的步骤之后,还包括: 对应每个二级筛选碳谱数据,删除待测有机混合物的核磁共振碳谱数据中小于或等于所述容差的第一绝对值对应的化学位移,获得对应每个二级筛选碳谱数据的新待测碳谱数据。 4. After the method of claim 2, wherein the carbon filter corresponding spectral data in the memory is a two step screening carbon spectra data, further comprising: a filter corresponding to each of the two C-NMR data , C NMR data deletion organic mixture to be tested is less than or equal to the first absolute value corresponding to the chemical shift tolerance, to obtain new spectrum data corresponding to each of the tested carbon carbon spectra secondary screening data.
5.根据权利要求4所述的方法,其特征在于,所述根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分的步骤,包括: 对应每个二级筛选碳谱数据,依次获取所述多个一级筛选碳谱数据中的每个一级筛选碳谱数据的每个化学位移与所述新待测碳谱数据的化学位移的差值的第二绝对值,获得对应每个一级筛选碳谱数据的多个第二绝对值; 当相应的一级筛选碳谱数据对应的小于或等于所述容差的第二绝对值的个数与该一级筛选碳谱数据的化学位移的个数比值大于或等于第二预定阈值,对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据为三级筛选碳谱数据; 获取每个二级筛选碳谱数据对应的化合物以及与相应的二级筛选碳谱数据对应存储的三级筛选碳谱数据对应的化合物作为所述待测有机混合物中成分的一种组合方式,获得所述待测有 The method according to claim 4, wherein said plurality of secondary screening based on the carbon spectra data, the step of the organic component in the test mixture is determined, comprising: a carbon filter corresponding to each of the two spectral data, a plurality of sequentially acquiring the second absolute value of the difference of each filter screening of a chemical shift of carbon of each C-NMR spectral data of the chemical shift data with the new spectrum data measured carbon , corresponding to each of a plurality of obtained carbon filter of the second absolute value spectrum data; a filter when the number is less than or equal to the second absolute value tolerance of a filter corresponding to the spectral data corresponding to the carbon the ratio of the number of C-NMR chemical shift data is equal to or greater than a second predetermined threshold value, corresponding to the current data stored in secondary screening C-NMR spectral data corresponding to the carbon filter is a carbon filter three spectral data; obtaining each secondary screening carbon spectral data corresponding to the tertiary screening compounds and carbon spectra of the two corresponding spectral data corresponding to the carbon filter stored data corresponding to the compound to be tested as a combination of an organic component mixture, there is obtained the test 机混合物中成分的多种组合方式。 Various combinations of machine component mixture.
6.根据权利要求5所述的方法,在步骤对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据为三级筛选碳谱数据中,还包括,对应当前一级筛选碳谱数据,删除新待测碳谱数据中小于或等于所述容差的第二绝对值对应的化学位移,其特征在于, 还包括:当对应当前二级筛选碳谱数据的新待测碳谱数据的化学位移个数小于所述个数范围的最小值,对应下一个二级筛选碳谱数据执行获得对应每个一级筛选碳谱数据的多个第二绝对值的步骤。 6. A method according to claim 5, wherein, in the step corresponding to the current data stored in secondary screening carbon spectra corresponding to a filter carbon filter for the three spectral data C NMR data, further comprising a carbon filter corresponding to the current spectral data , less than or equal to the tolerance of the second absolute value corresponding to a new chemical shift remove carbon spectra measured data, characterized by further comprising: when a new spectrum data corresponding to the current measured carbon carbon spectra secondary screening data chemical shifts are less than the minimum number of the number range, corresponding to the next two screening step corresponding to each of the plurality of second absolute value of a carbon filter carbon spectra data obtained spectral data executed.
7.根据权利要求5所述的方法,其特征在于,在获得对应每个一级筛选碳谱数据的多个第二绝对值的步骤之前,还包括,将所述多个二级筛选碳谱数据按照二级筛选碳谱数据对应的比值从大到小进行排序。 7. The method as claimed in claim 5, wherein, before obtaining a second plurality of absolute values ​​of each step corresponding to a filter carbon spectra data, further comprising, a plurality of the carbon spectra secondary screening sort the data according to two carbon filter spectrum data corresponding to the ratio of large to small.
8.根据权利要求5所述的方法,其特征在于,所述存储相应的一级筛选碳谱数据为二级筛选碳谱数据还包括:存储相应的一级筛选碳谱数据对应的比值; 所述对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据为三级筛选碳谱数据还包括:对应当前二级筛选碳谱数据存储相应的一级筛选碳谱数据对应的比值。 8. The method as claimed in claim 5, characterized in that the spectral data corresponding to the carbon filter is stored in a secondary screening C-NMR data further comprises: storing the corresponding spectral data corresponding to a filtering carbon ratio; the said secondary screening carbon spectra corresponding to the current data storage spectrum data corresponding to a filter carbon filter for the three C-NMR data further comprises: a current corresponding to the data stored in secondary screening carbon spectra corresponding spectral data corresponding to a filtering carbon ratio.
9.根据权利要求1所述的方法,其特征在于,在所述接收待测有机混合物的核磁共振碳谱数据及其比对条件的步骤之前,还包括: 存储多个参考化合物、所述多个参考化合物分别对应的核磁共振碳谱数据,以及获取所述多个参考化合物的核磁共振碳谱数据时使用的溶剂。 9. The method according to claim 1, wherein, prior to step C NMR data of the mixture of organic and receiving test conditions match, further comprising: storing a plurality of reference compound, said plurality C NMR data corresponding to each reference compound, and a solvent used for obtaining the plurality of C NMR data of the reference compound.
10.一种利用核磁共振碳谱数据确定有机混合物成分的装置,其特征在于,所述装置包括: 接收模块,用于接收待测有机混合物的核磁共振碳谱数据及其比对条件,所述比对条件包括容差、获得该待测有机混合物的核磁共振碳谱数据时所用的溶剂以及该待测有机混合物中化合物的化学位移的个数范围; 一级筛选碳谱数据获取模块,用于从多个参考化合物对应的核磁共振碳谱数据中获取使用溶剂为所述比对条件中的溶剂以及化学位移的个数在所述个数范围内的多个一级筛选碳谱数据; 二级筛选碳谱数据获取模块,用于根据所述容差,从多个一级筛选碳谱数据中查找满足预设条件的核磁共振碳谱数据,获得多个二级筛选碳谱数据; 成分确定模块,用于根据所述多个二级筛选碳谱数据,确定所述待测有机混合物的成分。 10 C NMR data utilizing apparatus to determine the organic components of the mixture, characterized in that said apparatus comprises: a receiving module, configured to receive data C NMR organic mixture and tested for conditions than the match conditions include tolerance, the test mixture obtained organic solvent C NMR data and the number used in the chemical shift range of the test compound in an organic mixture; C-NMR screening of a data acquisition module, for Get a solvent is used from a plurality of reference data C NMR screening compounds corresponding to the carbon number of spectral data of a plurality of solvents and chemical shifts conditions within a range of the number of said ratio; two filter C-NMR data acquisition module, according to the tolerance, the carbon filter C NMR spectrum data lookup data satisfies a predetermined condition from the plurality, a plurality of secondary screening C-NMR data; determining component module , according to the plurality of secondary screening for carbon spectra data to determine the composition of the organic mixture to be tested.
CN 201610334135 2016-05-19 2016-05-19 Method and device utilizing carbon nuclear magnetic resonance (CNMR) data to determine components of organic mixture CN106053511A (en)

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