CN110068646A

CN110068646A - The Classified Protection and device of organic mixture

Info

Publication number: CN110068646A
Application number: CN201910423674.5A
Authority: CN
Inventors: 张华俊; 蔡俊强; 吕云波; 林子芹
Original assignee: Suzhou Chemo Information Technology Co Ltd
Current assignee: Suzhou Chemo Information Technology Co Ltd
Priority date: 2019-05-21
Filing date: 2019-05-21
Publication date: 2019-07-30

Abstract

This application discloses a kind of Classified Protection of organic mixture and devices, to solve the not comprehensive enough science of assessment method in the prior art, and the problem that repeatability is bad.The assessment method includes: the total ion current map for obtaining the multiple samples of target class organic mixture；The pure spectrum of mass spectrum and corresponding pure component peak information of whole observable ingredients in the total ion current map of multiple samples are extracted, to construct the compositional data library of target class organic mixture；The index constituent group of target class organic mixture is determined using compositional data library；Index assessment model is determined according to the corresponding pure component peak information of each ingredient in index constituent group；Utilization index evaluation model treats evaluating target class organic mixture and carries out ranking.

Description

The Classified Protection and device of organic mixture

Technical field

This application involves chemical analysis technology field more particularly to the Classified Protections and dress of a kind of organic mixture It sets.

Background technique

The performance rating of complicated organic mixture, for example, the performance rating of natural products, food, medicinal material, always is non- Often difficult.Its main problem is the complicated component of these organic mixtures, changeable, and existing analysis method can not be analyzed effectively Ingredient therein, so the quality assessment standard based on molecular composition just cannot achieve.

By taking the prepared slices of Chinese crude drugs as an example, the true and false and quality can influence clinical efficacy.However because kind factor, cultivation The difference of some column factors such as planting patterns, pick and process, processing mode, causes the molecular composition of the prepared slices of Chinese crude drugs changeable, so Quality it is difficult to ensure that.Traditional prepared slices of Chinese crude drugs grade evaluation is to identify by experience, such as observe color mostly, smell, taste, greatly It is small etc..However this traditional evaluation system carries out quality evaluation to the prepared slices of Chinese crude drugs without forensic science.Some quality evaluating methods Certain improvement has been carried out to conventional method, i.e., the product of the prepared slices of Chinese crude drugs are evaluated according to the quality of Chinese medicine, thickness length and width Matter (Chinese patent application CN106153840A), however the Chinese medicine of different sources and source, even if appearance is alike, effectively at Point also difference is obvious.Because this evaluation method can not carry out microcosmic evaluation to Chinese medicine, can not be to the ingredient of its inside It is analysed scientifically and is evaluated.

Some methods carry out performance rating to Chinese medicine using finger-print, for example, Chinese patent application CN101676717A (a kind of quality evaluating method of Chinese herbal product), according to the effective m Chinese herbal product of clinical safety, structure Standard finger-print is built, and evaluates the quality of Chinese medicine by calculating map similitude.But utilize the method for finger-print head The ingredient in the prepared slices of Chinese crude drugs can not first be analyzed；It is still one secondly, being evaluated only according to the finger-print of standard sample The evaluation of kind macroscopic view can not be evaluated respectively according to every kind of the specific of ingredient；Again, using the finger-print of liquid chromatogram When being scored, need using indexs such as retention times, and these indexs are influenced very greatly, to will cause very big mistake by experiment condition Difference can impact repeatability.

Also having method is that Chinese medicine ranking is done based on several ingredients, and these types of ingredient can be effective component, or The only principal component in Chinese medicine.For example, a kind of Chinese patent application CN104897839A (Chinese medicine of multicomponent comprehensive quantification Quality comments prosecutor method and application), it is exactly to have finally obtained a kind of evaluation using the content of 12 kinds of effective component in measurement rheum officinale The method of rheum officinale quality.It is more unscientific way however, only doing evaluation criterion with effective component.Because being removed in Chinese medicine Known certain effective ingredients of clinic, other ingredients collaborations can also act on, although these ingredients are not demonstrate,proved by clinic Bright, being not offered as them is invalid components.Similar, if only according to principal component, to formulate quality grade of evaluation system, not Principal component can not just participate in the quality evaluation system of article.Because research mainstream is the knot for needing to know chemical component now Then structure and title go the effect of these ingredients in Study of Traditional Chinese Medicine according to characteristic.However traditional Chinese medicine ingredients are excessively complicated, it is now scientific All the components can not be analyzed, therefore just have the presence of many non-principal components, but the specific effect of these non-principal components is also not Known to.Action principle in view of Chinese medicine is all the components synergistic effect, these non-principal components can also participate in the curative effect of Chinese medicine, therefore The content of these non-principal components is how many also quite important.In addition, many trace constituents in Chinese medicine, are also possible to centering medicine Effect contributes, but existing Chinese medicine standard evaluation method, since trace constituent is difficult to detect, it is very difficult to and it is qualitative, so It can only also turn a blind eye to trace constituent.

In conclusion the assessment method of the complicated organic mixture of the prior art is not scientific enough, comprehensive, repeatability also needs Discussion.It searches to the bottom, is because present assessment method can not quickly and effectively understand the composition information of complicated organic matter, no Can ingredient in comprehensive analyzing organic substance, also can not fundamentally establish a comprehensive quality grade evaluation in application Method.

Summary of the invention

The embodiment of the present application provides the Classified Protection and device of a kind of organic mixture, to solve in the prior art The assessment method of complicated organic matter not enough science is comprehensive, and less reproducible problem.

One embodiment of the application provides a kind of Classified Protection of organic mixture, comprising:

Obtain the total ion current map of the multiple samples of target class organic mixture；

Extract in the total ion current map of the multiple sample the pure spectrum of mass spectrum of whole observable ingredients and corresponding pure Component peaks information, to construct the compositional data library of target class organic mixture；

The index constituent group of target class organic mixture is determined using the compositional data library；

Index assessment model is determined according to the corresponding pure component peak information of each ingredient in the index constituent group；

Evaluating target class organic mixture, which is treated, using the index assessment model carries out ranking.

In one embodiment, the total ion current map includes three-dimensional map；

Extract in the total ion current map of the multiple sample the pure spectrum of mass spectrum of whole observable ingredients and corresponding pure Component peaks information, specifically includes:

Determine whether there is supersaturated ingredient according to the three-dimensional map of the multiple sample；If so,

Peak type simulation then is carried out to the three-dimensional map of corresponding supersaturated ingredient.

In one embodiment, determine whether there is supersaturated ingredient according to the three-dimensional map of the multiple sample, specifically Include:

Judge in the three-dimensional map of the multiple sample meaning retention time in office, all observable ingredients are in each data channel Abundances it is whether in a linear relationship, if it is not, then judging there is supersaturated ingredient in corresponding sample；And/or

Peak type simulation is carried out to the three-dimensional map of corresponding supersaturated ingredient, is specifically included:

Using peak type of the supersaturated ingredient in retention time in a linear relationship, to retention time not in a linear relationship Interior peak type carries out peak type simulation.

In one embodiment, pure component peak information includes pure peak of each observable ingredient in corresponding total ion current map Area and the pure peak area account for the ratio of corresponding total ion current map whole peak type area.

In one embodiment, the compositional data library of target class organic mixture is constructed, further includes:

The pure spectrum of the mass spectrum of each observable ingredient is compared with third party database, and will compare successful observable at The compositional data library of target class organic mixture is added in the information divided.

In one embodiment, using entropy min algorithm extract in the total ion current map of the multiple sample whole observables at The pure spectrum of the mass spectrum divided and corresponding pure component peak information.

In one embodiment, the entropy min algorithm is selected from one of BTEM, MREM, tBTEM, rBTEM or combinations thereof.

In one embodiment, the index constituent group of target class organic mixture is determined using the compositional data library, it is specific to wrap It includes:

Using principal component algorithm and/or shared components algorithm, each sample component in the compositional data library is handled, Determine definition target class organic mixture is used as the index constituent group at grouping.

In one embodiment, index assessment is determined according to the corresponding pure component peak information of each ingredient in the index constituent group Model specifically includes:

The group of one or more of utilization index processing, logarithm process, linear process, power processing, th Root processing It closes, the corresponding pure component peak information of ingredient each in the index constituent group is handled, determines the index assessment model.

In one embodiment, evaluating target class organic mixture is treated using the index assessment model and carries out ranking, It specifically includes:

Determine retention time section and characteristic peak of each ingredient in the pure spectrum of mass spectrum in the index constituent group；

Will be in evaluating target class organic mixture, the ingredient identical with the characteristic peak in the retention time section It is chosen to be ingredient to be evaluated；

According to the characteristic peak height of the ingredient to be evaluated, the content information of the ingredient to be evaluated is determined；

Using the content information of the index assessment model and the ingredient to be evaluated, it is organic mixed to treat evaluating target class It closes object and carries out ranking.

In one embodiment, ranking is carried out to target class organic mixture using the index assessment model, it is specific to wrap It includes:

Determine retention time section of each ingredient in the pure spectrum of mass spectrum in the index constituent group；

It extracts to the pure spectrum of mass spectrum of evaluating target class organic mixture each ingredient in the retention time section and pure group Swarming information；

Believed using the index assessment model and the pure component peak to evaluating target class organic mixture of the extraction Breath carries out ranking to evaluating target class organic mixture to described.

One embodiment of the application provides a kind of ranking device of organic mixture, comprising:

Module is obtained, for obtaining the total ion current map of the multiple samples of target class organic mixture；

Extraction module, the pure spectrum of mass spectrum of whole observable ingredients in the total ion current map for extracting the multiple sample And corresponding pure component peak information, to construct the compositional data library of target class organic mixture；

Index determining module, for determining the index constituent group of target class organic mixture using the compositional data library；

Model construction module, for being referred to according to the corresponding pure component peak information determination of each ingredient in the index constituent group Number evaluation model；

Assessment module is commented for treating evaluating target class organic mixture progress grade using the index assessment model It is fixed.

One embodiment of the application provides a kind of electronic equipment, comprising:

Processor；And

It is arranged to the memory of storage computer executable instructions, the processor is by running the executable instruction To realize the Classified Protection of organic mixture as described above.

The Classified Protection and device of organic mixture provided by the embodiments of the present application, have the following beneficial effects:

1) it is handled by the total ion current map of the sample to multiple target class organic mixtures, and to extract The pure spectrum of the mass spectrum of whole observable ingredients and corresponding pure component peak information architecture compositional data library, and then determine that target class has The index constituent group of machine mixture determines index assessment mould by the corresponding pure component peak information of ingredient each in the index constituent group Type realizes the ranking to target class organic mixture, more comprehensively and scientific；

2) organic mixture is analyzed using entropy min algorithm, detection limit is low, can detecte in organic mixture Trace constituent；

3) the non-principal component in organic mixture can be analyzed, it, can be according to matter when not knowing specific ingredient It composes pure spectrum and component content carries out the ranking of organic mixture；

4) independent of the retention time of analysis ingredient, and grade is carried out according to the pure spectrum of analysis ingredient and content information and is commented It is fixed, therefore do not limited by analysis condition, repeatability is high；

5) it is not necessarily to established standards sample, and passes through the difference structure of index constituent content between multiple samples of organic mixture Build index assessment model, avoid as the selection of master sample is improper and caused by ranking mistake.

Detailed description of the invention

The drawings described herein are used to provide a further understanding of the present application, constitutes part of this application, this Shen Illustrative embodiments and their description please are not constituted an undue limitation on the present application for explaining the application.In the accompanying drawings:

Fig. 1 is the flow chart of the Classified Protection of organic mixture provided by the embodiments of the present application；

Fig. 2 is the structural schematic diagram of equipment provided by the embodiments of the present application；

Fig. 3 provides the module map of the ranking device of organic mixture for one embodiment of the application；

Fig. 4 is the total ion current map of a certain arborvitae essential oil and the observable component marked in the application experimental example 1 Section；

Fig. 5 A and 5B are respectively containing outflow altogether in Fig. 4 into the total ion current map and three-dimensional figure in a certain section of grouping Spectrum；

Fig. 6 is the trace constituent section three-dimensional map containing complex matrices interference in a certain arborvitae essential oil of experimental example 1；

Fig. 7 is mass spectrum pure spectrum and database comparison chart of the ingredient retention time in Fig. 6 at 9.63 minutes；

Fig. 8 be in the application experimental example 2 not diluted 0.2uL Peppermint essential oil using 30:1 split ratio it is resulting always from Subflow map；

Fig. 9 is the three-dimensional map that retention time is 6.5 minutes or so oversaturated peaks in Fig. 8；

Figure 10 is the total ion current map of certain cardamom face cream oil in the application experimental example 3；

Figure 11 A and 11B are respectively the total eluting peak that retention time is 7.5-7.63 minutes in Figure 10 and corresponding three-dimensional Map；

Figure 12 is the total ion current map of moxa stick 1 (hanyi 5 years) in the application experimental example 4；

Figure 13 is that schematic diagram is sized in the gross area at 47 kinds of moxa stick sample pure component peaks in the application experimental example 4；

Figure 14 is to carry out natural logrithm, square root and cubic root respectively to moxa stick pure component peak in the application experimental example 4 After handling and rearranging, the corresponding schematic diagram of model parameter and the big minispread of pure component peak area.

Specific embodiment

To keep the purposes, technical schemes and advantages of the application clearer, below in conjunction with the application specific embodiment and Technical scheme is clearly and completely described in corresponding attached drawing.Obviously, described embodiment is only the application one Section Example, instead of all the embodiments.Based on the embodiment in the application, those of ordinary skill in the art are not doing Every other embodiment obtained under the premise of creative work out, shall fall in the protection scope of this application.

Join Fig. 1, introduces an embodiment of the Classified Protection of the application organic mixture.In the present embodiment, the party Method the following steps are included:

S11, the total ion current map for obtaining the multiple samples of target class organic mixture.

By taking Chinese medicine as an example, for a certain complicated organic mixture, multiple Chinese medicine samples of selection can come from different The separate sources such as the place of production or the identical place of production different mature season.It is statistically significant to have to select the quantity of sample Number is standard, in an embodiment, such as the total ion current map of 30 parts of sample above of selection.

Total ion current map can be to be obtained using combined gas chromatography mass spectrometry equipment, and combined gas chromatography mass spectrometry equipment is that one kind can be with The equipment for effectively analyzing complicated organic components and content, wherein gaseous mass spectrum can measure specific volatile organic matter, liquid Phase mass spectrum can measure not volatile organic matter.Gaseous mass spectrum can measure such as moxa stick, and Peppermint essential oil etc. utilizes volatility Substance generates the Chinese medicine of curative effect, and liquid chromatography mass spectrometric can measure the decoction type food or Chinese medicine for largely needing boiling, such as tea Leaf, ginseng etc..

In one embodiment, obtained total ion current map can be MS¹The map that full scan obtains, or include MS¹ Full scan map and corresponding MS²Map.

S12, the pure spectrum of mass spectrum and correspondence for extracting whole observable ingredients in the total ion current map of the multiple sample Pure component peak information, to construct the compositional data library of target class organic mixture.

Pure component peak information includes pure peak area and the pure peak of each observable ingredient in corresponding total ion current map Area accounts for the ratio of corresponding total ion current map whole peak type area.In one embodiment, obtained total ion current map includes three Tie up map.In three-dimensional map, each ingredient is all corresponded to wherein to a peak type, the peak occurred in some retention time section Type all illustrates have corresponding ingredient to occur in this retention time section.Here observable ingredient includes flowing out component altogether, is also wrapped Single component is included, these observable ingredients can also be by Chemical Background or electronic noise background interference.

In the particular embodiment, it is extracted by using entropy min algorithm complete in the total ion current map of the multiple sample The pure spectrum of the mass spectrum of portion's observable ingredient and corresponding pure component peak information.Here entropy min algorithm be selected from BTEM, MREM, One of tBTEM, rBTEM or combinations thereof.Using entropy min algorithm, full ingredient can be carried out to obtained total ion current map Analysis.Relative to existing certain analysis methods, ingredient mass spectrum is obtained only with simply the methods of background is gone.However The background for the total ion current that complicated ingredient obtains all is dynamic background, that is, the interference of background in different retention times is not The same.So obtained ingredient mass spectrum can all contain certain impurity peaks, that is, impure mass spectrum just with background is gone Peak.For complicated total eluting peak, existing analysis method can not obtain pure mass spectra peak by spectrum unscrambling well.Spectrum unscrambling it is inaccurate Property, it can also interfere with the accuracy of the information content (peak area) of ingredient.The big advantage of the one of entropy min algorithm is can be well Eluting peak altogether and the minor constituent interfered by matrix (background peaks) are analyzed, the pure mass spectra peak of these ingredients is obtained.It is prior, entropy After pure mass spectra peak can be obtained by calculation in min algorithm, then precise information content of the every kind of ingredient in map is obtained, also It is to say, entropy min algorithm removes dynamic background by spectrum unscrambling, or exact area and peak face every kind of substance in mixing peak The ratio that product accounts for the gross area obtains, and can increase the precise information content for ingredient complete in complicated organic mixture in this way.

In one embodiment, the first of present inventor can be cited in full text about the entropy min algorithm used in the application Apply for CN201810162309.9, CN201410113885.6, details are not described herein.

In one embodiment, after obtaining total ion current map, it is also necessary to be determined according to the three-dimensional map of the multiple sample Wherein with the presence or absence of supersaturated ingredient, if so, carrying out peak type simulation to the three-dimensional map of corresponding supersaturated ingredient.

Specifically, it first determines whether in the three-dimensional map of the multiple sample meaning retention time in office, all observable ingredients It is whether in a linear relationship in the Abundances of each data channel, if it is not, then judging there is supersaturated ingredient in corresponding sample, further Ground, using peak type of the supersaturated ingredient in retention time in a linear relationship, in retention time not in a linear relationship Peak type carries out peak type simulation.

In three-dimensional map, if the Abundances of each data channel of a certain ingredient in any retention time are linear Relationship indicates this ingredient without supersaturation；If the Abundances of the data channel of certain ingredient are not line in a certain retention time Sexual intercourse, then it represents that it is saturated component, needs to be fitted its peak type at this time, obtains actual peak area.For example, a certain Supersaturated ingredient appears in 10-11 minutes, and supersaturation in 10.5-10.7 minutes, other times section, then can be with without supersaturation The peak type in saturation time section is simulated using peak type not oversaturated in 10-10.5 minutes periods, finally obtains simulation Peak area.

Certainly, in the alternative embodiment, the total ion current map for reducing concentration or weight sample can also be reacquired, Until so ingredient is all no supersaturated, to meet subsequent calculating needs.

So far, the pure spectrum of mass spectrum of whole observable ingredients and right has been obtained in the total ion current map of all samples The pure component peak information answered, the pure spectrum of these mass spectrums and corresponding pure component peak information can collectively form the organic mixing of target class The compositional data library of object.

Selectively, in an embodiment, the pure spectrum of the mass spectrum of each observable ingredient can also be carried out with third party database It compares, and the information for comparing successful observable ingredient is added to the compositional data library of target class organic mixture.In this way, It can be the pure spectrum of the only mass spectrum including each observable ingredient and corresponding pure component peak information in the compositional data library, It is also possible to the information only including each observable ingredient after comparing, is also possible to the two combination.

The information of above-mentioned each observable ingredient can be its chemical structure, title etc., by each observable ingredient The pure spectrum of mass spectrum is compared with existing database, its available chemical structure simultaneously establishes the compositional data library based on chemical structure, if Some ingredient can not compare successfully with existing database (example is NIST database or Wiley database), can be by this ingredient The pure spectrum of mass spectrum is put into database, is voluntarily named and is compared this substance and mass spectrometric data in sample later.Under normal conditions, Major part in the pure spectrum of obtained mass spectrum obtains its corresponding title and structure after can comparing with existing database, but in In the macromolecular composition of medicine, there are many unknown materials not found by people, can also be compared without database, especially liquid phase The mass spectrometry database of ingredient is complete not enough at present, if therefore the pure spectrum of mass spectrum of liquid phase ingredient can not be compared into existing database Function then can voluntarily name the unknown material ingredient, and database is added, if occur in other samples ingredient with named it is unknown at The pure spectrum of sub-prime spectrum is identical, then proves that two ingredients are identical components.The compositional data library established in this way, even if not Know the specific structure of all the components, still can analyze its information content.

In the present embodiment, if total ion current map is MS¹The map that full scan obtains, then be used directly for this step Full constituent analysis.If what is obtained is comprising MS¹Full scan map and corresponding MS²Map, then can be to MS therein¹It sweeps entirely Tracing spectrum is analyzed, corresponding MS²The compositional data library of target class organic mixture that can be put into together of map In, form a corresponding MS¹The MS of middle ingredient²Database.

S13, the index constituent group that target class organic mixture is determined using the compositional data library.

Specifically, principal component algorithm and/or shared components algorithm be can use, to each sample in the compositional data library at Divide and handled, determine definition target class organic mixture is used as the index constituent group at grouping.

Here, it is necessary first to uniform units be carried out to the pure component peak information of each sample in compositional data library, to ensure The pure component peak information of whole observable ingredients is obtained in the phase homogenous quantities or the sample of concentration in each sample.For example, if The total ion current map of sample A is that 1 gram of sample obtains, and the total ion current map of remaining sample is that 2 grams of samples obtain, that The pure component peak information of all the components in A is carried out it is unitization, that is, by the pure component peak information of all the components in A multiplied by 2, Obtain it is unitization after pure component peak information.

In one embodiment, by taking principal component algorithm (Principal ComponentAnalysis, PCA) as an example:

Dimension-reduction treatment is carried out to the observable ingredient in multiple samples in compositional data library using principal component algorithm, is obtained each Significance level of a observable ingredient in this organic mixture, and then carry out classification processing.It is also possible to obtain all samples The outlier of this shared ingredient and separate most numerical example, the outlier in biplot is characterized ingredient, outside biplot Outlier be exceptional value, that is, the ingredient of certain a sample individualism.Outlier exclusion can be obtained it is remaining at Divide the index constituent group for being defined as the organic mixture.

In one embodiment, by taking shared components algorithm as an example:

It sets some ingredient to occur in the sample for being more than preset ratio, it is assumed that it is the composition of such organic mixture Ingredient.For example, organic mixture total number of samples is 30, when the sample more than 1/5th, namely present at least in 6 samples Ingredient will be placed into the index constituent group of such organic mixture.Number in view of sample of the present invention is statistically significant , the ingredient for existing only in a small amount of sample, which can be regarded as, only accidentally appears in the organic mixture, it is impossible to be used in defining this has Machine mixture.Therefore, there will be only the ingredient exclusion in a small amount of sample, remaining is all be present in 1/5th sample numbers and Above ingredient is the index constituent group that can define the organic mixture.

Certainly, in other examples, can also directly define the ingredient that content in sample is more than a certain ratio is to refer to Count the ingredient at grouping.If content is very low, illustrate that this ingredient is very rare in all samples, it is organic mixed that this cannot be defined Close object.For example, can be by the analysis sample, pure peak area accounts for the ratio of corresponding total ion current map whole peak type area very much One of more than ingredient as the ingredient in the index constituent group of the organic mixture.

S14, index assessment model is determined according to the corresponding pure component peak information of each ingredient in the index constituent group.

Specifically, one of index processing, logarithm process, linear process, power processing, th Root processing be can use Or several combinations, the corresponding pure component peak information of ingredient each in the index constituent group is handled, determines the index Evaluation model.

For example, the peak type area in the pure component peak information of single sample can be summed it up, total ingredient of this sample is obtained Information content, then same treatment is done to other samples, and find often according to the numerical value of total ingredient information content of each sample Connection between kind sample.Alternatively, it is also possible to index processing be carried out to total ingredient information content of each sample, at logarithm Reason, power processing or other Mathematical treatments and then obtain an index assessment mould according to obtained value at th Root processing Type.It is also possible to carry out index processing, logarithm process to every kind of ingredient of single sample, power is handled, at th Root Reason and then adduction, then an index assessment model is obtained with obtained numerical value.

During obtaining index assessment model, selectively, the range of evaluation result can be determined in advance Justice presets these information contents because obtained total ingredient information content is numerical value, can be final with unified quantization Ranking results.For example, can be assessed as 10 for highest in these information content numerical value, minimum is assessed as 1, further according to Linear relationship, the obtained connection between sample finally obtain an index assessment model.Obtained from index assessment model can To be exponential formula, logarithmic formula, linear formula, power formula, the adduction of th Root formula or any formula.

S15, evaluating target class organic mixture progress ranking is treated using the index assessment model.

It can be the either new collecting sample of above-mentioned sample to evaluating target class organic mixture (to be not intended to building to refer to The sample of number evaluation model).

In one embodiment, selection ion detection mode can use, treat total ion of evaluating target class organic mixture Flow graph spectrum carries out the extraction of the pure spectrum of mass spectrum and corresponding pure component peak information.Specifically: determining each in the index constituent group Retention time section and characteristic peak of the ingredient in the pure spectrum of mass spectrum；It will be in evaluating target class organic mixture, in the guarantor Ingredient identical with the characteristic peak in time interval is stayed to be chosen to be ingredient to be evaluated；According to the characteristic peak of the ingredient to be evaluated Highly, the content information of the ingredient to be evaluated is determined；Utilize containing for the index assessment model and the ingredient to be evaluated Information is measured, evaluating target class organic mixture is treated and carries out ranking.

Because every kind of ingredient has its characteristic peak in the pure spectrum of mass spectrum, when analyzing certain class organic mixture, identical retention time The interior ingredient with same characteristic features peak is identical ingredient, and may determine that the content of these ingredients is believed according to the height of characteristic peak Breath realizes the quick analysis for treating the index constituent of evaluation sample, without treating evaluation sample using above-mentioned entropy min algorithm This progress spectrum unscrambling.

In another embodiment, retention time area of each ingredient in the pure spectrum of mass spectrum in the index constituent group can also be determined Between；Extract the pure spectrum of mass spectrum and pure component peak letter to evaluating target class organic mixture each ingredient in the retention time section Breath；It is right using the index assessment model and the pure component peak information to evaluating target class organic mixture of the extraction It is described to carry out ranking to evaluating target class organic mixture.

It is analyzed to evaluating target class organic mixture in retention time section in this way, being equivalent to merely with spectrum unscrambling algorithm Ingredient, without analyzing the ingredient of other retention times.It is similar, pure component peak information here can be including this at The pure peak area and the pure peak area divided in corresponding total ion current map accounts for corresponding total ion current map whole peak type area Ratio, then carry it into index assessment model, obtain corresponding index ranking evaluation.

Although it is to be appreciated that being to disclose this by taking the full constituent analysis of organic mixture as an example in above embodiment The Classified Protection of application, but in the embodiment of some replacements, can also preset in organic mixture it is several it is important at Divide and obtain corresponding index assessment model, corresponding index can also be established according only to single ingredient or arbitrarily selected ingredient and commented Valence model.By taking ginseng as an example, it can establish the index assessment model of all the components in ginseng, also can establish about panaxoside The index assessment model of group.

Fig. 2 is a kind of schematic configuration diagram for equipment that an exemplary embodiment provides.Referring to FIG. 2, in hardware view, it should Equipment includes processor, internal bus, network interface, memory and nonvolatile memory, is also possible that other industry certainly Hardware required for being engaged in.Processor from read in nonvolatile memory corresponding computer program into memory then run, The ranking device of organic mixture is formed on logic level.Certainly, other than software realization mode, this specification one Other implementations, such as logical device or the mode of software and hardware combining etc. is not precluded in a or multiple embodiments, also It is to say that the executing subject of following process flow is not limited to each logic unit, is also possible to hardware or logical device.

Join Fig. 3, in Software Implementation, the ranking device of the organic mixture includes obtaining module, extracting mould Block, index determining module, model construction module and assessment module.

Obtain the total ion current map that module is used to obtain the multiple samples of target class organic mixture；Extraction module is for mentioning The pure spectrum of the mass spectrum of whole observable ingredients in the total ion current map of the multiple sample and corresponding pure component peak information are taken, To construct the compositional data library of target class organic mixture；Index determining module is used to determine target using the compositional data library The index constituent group of class organic mixture；Model construction module is used for corresponding pure according to each ingredient in the index constituent group Component peaks information determines index assessment model；Assessment module is used to treat evaluating target class using the index assessment model organic Mixture carries out ranking.

Due in the embodiment of software, the ranking device of the organic mixture substantially with mentioned in above-described embodiment And the Classified Protection of organic mixture correspond to each other, details are not described herein.

Some specific experimental examples presented below, to be described further to the application.Furthermore, it is desirable to explanation, During the description of following experimental example, not be integrated with the application mix organic matter Classified Protection device end into Row explanation, this is intended merely as the principle steps for exemplarily showing the Classified Protection that the application mixes organic matter.In reality Border using upper, these steps should can be integrated in device/electronic equipment shown in above-described embodiment, be realized organic mixed Close the programming automation of object ranking.

Experimental example 1

Instrument: Agilent (Agilent) gas-chromatography level four bars mass spectrograph (GC-Q-MS), Rtx-5Sil MS meteorology color It composes column (30m × 0.25mm × 0.25 μm)

Experimental material: 35 kinds of arborvitae essential oils from different manufacturers, every kind of arborvitae essential oil analysis is three times.

By 35 kinds of arborvitae essential oil sample introductions in GCMS, and obtain total ion current map.Next to the total of a certain arborvitae essential oil Ion stream map carries out full constituent analysis, and the first step selects the observable component of this total ion current map.Such as Fig. 4 institute Show, total ion current map is detected first using inspection peak algorithm, detects the observable ingredient in total ion current map.Its The principle of algorithm be each data channel in, as the abundance of retention time ion has growth or reduction in a certain data channel, As observable ingredient.It is detected through algorithm, is obtained in 145 sections and contains observable component.In figure above total ion current figure Point, the observable ingredient exactly found.

In these sections, an ingredient is only contained in some sections, some sections can contain (the outflow altogether of multiple ingredients Peak).Such as shown in Fig. 5 A, there is a total eluting peak in this retention time section, this retention time section is shown by three-dimensional map Contain at least two ingredient (Fig. 5 B).In addition, some interterritorial matrixes are very low, the matrix in the section also having is very high.Such as the three of Fig. 6 Trace constituent shown in figure is tieed up, is detected in this section through algorithm and contains at least one ingredient, also contain very high background peaks.Background Peak is exactly by various substrate composed peaks.

Full constituent analysis is carried out to these 145 sections, i.e., to all peaks, comprising total eluting peak and by the peak of matrix interference It is analyzed, finally obtains totally 182 kinds of ingredients.

The big advantage of of the invention one is can to divide to total eluting peak, by the peak of matrix interference and trace constituent peak Analysis.The ingredient of natural products is very complicated, therefore obtained total ion current map contains a large amount of eluting peak altogether, by matrix interference Peak and trace constituent peak.Existing method can not effectively analyze these peaks, therefore be unable to get in natural component Many ingredients also just can not carry out full constituent analysis to natural products.The present invention using entropy min algorithm to natural products into Row analysis, can analyze all observable components.

For example, the total eluting peak in Fig. 5 A, 5B, obtains the ingredient mass spectrum and letter of the total outflow in Fig. 5 A, 5B by analysis Content is ceased, it is respectively α-curcumene and β flower that wherein ingredient is obtained after mass spectrum obtained by total eluting peak and existing database are compared Cupressene.It is both by the peak and trace constituent of matrix interference shown in Fig. 6.In the diagram, signal-to-noise ratio is about 2.3, therefore is had very High matrix interference.And this ingredient inherently trace constituent, using the interference of high background peaks, conventional method is hardly resulted in The structure title of pure mass spectrum and correct substance.The entropy min algorithm that the present invention utilizes can analyze trace constituent, obtain this trace Measure the pure spectrum of mass spectrum of ingredient.Ingredient in Fig. 6 obtains its pure spectrum after spectrum unscrambling and compares as shown in Figure 7 with database.By calculating Method spectrum unscrambling, the pure spectrum for the ingredient that background peaks 44,191,207,281 etc. are all removed, and stay is compared with database is Number up to 900.For this trace materials by comparing with NIST database, obtaining its ingredient is carvol, and one kind being widely present in day Ingredient in right essential oil.

The total ion current map of remaining 34 arborvitae essential oil smaples is analyzed, the matter of all observable components is obtained It is comprehensive to obtain complicated arborvitae essence after all the components and database are compared after composing the corresponding pure component peak information of pure spectrum The database of oil component.It obtains to define a kind of index constituent of arborvitae essential oil based on principal component analysis, specifically, utilizes Principal Component Analysis Algorithm analyzes all samples, obtains biplot, the outlier of separate most of samples outside biplot, that is, different Constant value.Outlier exclusion, the ingredient in biplot is exactly the index constituent of arborvitae essential oil.Next, finding this index constituent Content information of the group in each sample, these content information are done using mathematical method and change and combine, finally obtain one Calculate the index Evaluation model of arborvitae essential oil.Using this model, this 35 kinds of arborvitae essential oils can be classified one by one.If there is other batches Secondary arborvitae essential oil can also carry out ranking to other single arborvitae essential oils.

Similar, machine learning (machine learning) and deep learning (deep learning) can also be utilized Method, sample and multiple disturbed specimens (such as Gansu bitter water rose essential oil) to this 34 essential oils train to develop together to be based on The index calculation method of arborvitae essential oil.

Experimental example 2

Instrument: Shimadzu (Shimadzu) gas-chromatography level four bars mass spectrograph (GC-Q-MS), HP-5MS gas chromatographic column (30m X 0.25mm i.d.X 0.25um)

Experimental material: 40 kinds of Peppermint essential oils, every kind of Peppermint essential oil analysis is three times.

In the explorative experiment condition stage, a certain Peppermint essential oil of not diluted 0.2uL is taken first, using 30:1's Split ratio carrys out direct injected and obtains total ion current map.Its total ion current is as shown in Figure 8.

Join Fig. 9, using three-dimensional map, discovery wherein has supersaturated ingredient.Divide as can be seen from Figure 8 in retention time 6.5 Clock and 10.2 minutes or so peaks, do not meet normal distribution, it is possible to have supersaturation.Detected according to algorithm this two A retention time may have the data channel of saturation, and (the m/z value of the data channel of saturation can maintain in one section of retention time Fixed numbers are constant or are not linear relationship with other data channel).In section amplifier section where the two peaks, pass through three-dimensional Map detects whether really to have supersaturation.As shown in figure 9,6.5 minutes or so peaks mass spectrum m/z=68Da due to satiety With, therefore this data channel m/z value and other data channel are not linear relationships on three-dimensional map.Therefore, according to three-dimensional map Judge that this analysis has supersaturated ingredient.

Therefore can choose reduces sample introduction concentration, or is fitted peak type using algorithm.If selection reduces sample introduction concentration and obtains reality Border peak area, so that it may reduce example weight, reuse GCMS and obtain total ion current map.For example, can be thin with sample introduction 0.2uL Lotus essential oil (undiluted) and the split ratio for taking 100:1, obtain total ion maps.Because increasing split ratio, it is equal to reduction Sample volume, so the total ion current map after obtained total ion current map reduces concentration at last.Three-dimensional figure is utilized later Detection, it was demonstrated that it is free of supersaturated ingredient.

If Selection utilization algorithm simulation peak type, by taking the ingredient in Fig. 9 as an example, oversaturated data channel is m/z in this figure =68Da, other data channel are without supersaturation, so other data channel are all linear relationship, and m/z=68Da and its His data channel is also linear relationship in certain retention time sections.According to m/z=68Da in unsaturated retention time The ratio of (such as retention time is 6.2 minutes) and other data channel, to simulate the area of this data channel.

The method of the present embodiment Selection utilization algorithm simulation peak type obtains the information content of saturated component.It therefore, can be first Full constituent analysis first is carried out to it, 64 kinds of corresponding information contents of substance are obtained.It is obtained again by simulating the algorithm of peak type To be located at retention time 6.5 minutes and the analog information content of 10 minutes two kinds of ingredients.By these ingredients and NIST data Library obtains 6.5 minutes and 10.2 minutes ingredient after comparing is D- hesperidene and carvol.These be all Peppermint essential oil it is main at Point, therefore supersaturation is also very common.

39 kinds of Peppermint essential oils of residue are analyzed to obtain total ion current map, then carries out full constituent analysis and is owned The pure spectrum of the mass spectrum of ingredient and information content.If there is supersaturated ingredient, carry out simulating its unsaturated content information using algorithm. It is put into Peppermint essential oil database after later comparing all the components and database, and is obtained present at least in two kinds of Peppermint essential oils Ingredient.These ingredients are classified as a kind of chemical component group that can define Peppermint essential oil.It obtains every in the chemical component group Pure peak area of the kind ingredient in each sample, that is, content information, then be changed and combined based on these pure peak areas To the index assessment model for calculating Peppermint essential oil.By this model, the corresponding rating of 40 kinds of Peppermint essential oils is obtained.

Embodiment 3

Instrument: Shimadzu (Shimadzu) gas-chromatography level four bars mass spectrograph (GC-Q-MS), HP-5MS gas chromatographic column (30m X 0.25mm i.d.X 0.25um)。

Experimental material: 30 kinds of face cream oil (Blam) from different manufacturers, every kind of sample analysis is three times.

Join Figure 10 and obtains the total ion current map of all face cream oil by 30 kinds of face cream oil sample introductions in gas chromatography mass spectrometer. After the no supersaturation of authenticated all the components, wherein a certain cardamom face cream oil is analyzed.Join Figure 11 A, 11B, by this All observable components are marked using inspection peak algorithm in face cream oil, and are analyzed using entropy min algorithm, wherein finding Much it is total to eluting peak and trace materials.

Such as the peak in Figure 11 A, it is visually visible as a peak, if can only obtain wherein has one with existing analysis method The mass spectrum of a ingredient.But pass through three-dimensional atlas analysis, wherein being to have at least two ingredients (Figure 11 B).By entropy minimum calculation side The analysis of method obtains the pure spectrum of mass spectrum of two of them substance.The comparison of the mass spectrum that spectrum unscrambling obtains pure spectrum and database comparison result Coefficient is respectively 900 and 940.Retaining in the 10.1-11.6 of section, there is a large amount of trace constituent, can analyze one by one and is obtaining To the pure spectrum of its mass spectrum and content information.

Above step is repeated, 29 kinds of face cream oil of residue are analyzed, obtain the pure spectrum of mass spectrum of whole components and is contained Measure information.Can by mass spectrum it is pure spectrum voluntarily name be directly placed into face cream oil component database, can also by these mass spectrums it is pure spectrum with Existing database (NIST or Wiley database) comparison obtains its title and places into face cream oil component database.If comparison process In some ingredient can not compare success with database, can by the mass spectrum of this ingredient it is pure spectrum be put into database, voluntarily name simultaneously This substance and mass spectrometric data in sample later are compared, identical with this ingredient mass spectrum is same ingredient.Form face cream After oil component database, because every kind of face cream oil has been surveyed three times, that is, 90 total component ion figures.Therefore total by this 90 After the content adduction of every kind of ingredient of component ion figure, divided by 3, every kind of composition information content summation in 30 kinds of face cream oil is obtained. The information content summation of every kind of ingredient is summed it up again, obtains a numerical value, if certain component content information summation is more than this numerical value ten thousand / mono- ingredient is defined as the index constituent of face cream oil.Each ingredient is found in the index constituent group in each sample Content information, is done using mathematical method and changes and combine, and the index computation model of a face cream oil is then obtained, and then is obtained every The rating of a face cream oil samples.

If after obtaining index computation model, at the same also obtained index constituent under this analysis condition where reservation when Between section, the retention time section where these index constituents can be recorded, form an Interval Set.If analyzing newly When sample, after obtaining total ion current map, this Interval Set can be directly inserted in analysis, that is, only analyze in this Interval Set Ingredient does not need to take time to analyze the ingredient of other retention times, to quickly obtain the rating of this sample.

Embodiment 4:

Experimental material: 47 kinds of Moxibustion strips from different manufacturers, every kind of sample analysis is three times.

After obtaining all samples total ion current, using entropy min algorithm, the full ingredient of all samples is analyzed.Dividing During analysis, eluting peak and trace constituent altogether are had very much.Entropy min algorithm can well to total eluting peak and trace at Divide and carry out solution spectrum analysis, more accurately removal background simultaneously obtains the pure spectrum and exact area of substance.

Such as the total ion current of moxa stick 1 (Hanyi 5 years) is analyzed, spectrum unscrambling is carried out to it using entropy min algorithm. As shown in figure 12, total ion current contains multiple eluting peak and minor constituent peaks altogether.Using entropy min algorithm to observable component It is analyzed, obtains the pure component peak area of the mass spectrum pure spectrum and the component of all pure components.

Above step is repeated to remaining moxa stick, and is analyzed, obtain all observable ingredients the pure spectrum of mass spectrum and pure group Swarming area.All pure spectrums of mass spectrum are compared with existing database, since moxa stick is analyzed volatile materials, are utilized The title that most of ingredient can be obtained is compared in existing database NIST/Wiely database.If there is some ingredient can not Compare success with existing database, then can voluntarily name it, and be put into database, then by this substance in sample later Mass spectrometric data compares.

After comparing, the Components Name of all samples is obtained, and each ingredient is integrated, form the ingredient of moxa stick Database.One group of chemical component that can define moxa stick is obtained using algorithm based on this compositional data library.For example, can use Principal component analysis obtains the key substance in moxa stick；Also it can use algorithm, obtain sharing ingredient in this 47 samples；May be used also To utilize algorithm, the ingredient that certain a sample is more than a certain ratio of content is included in this chemical component group.These are obtained using algorithm The purpose of ingredient is to obtain one group of ingredient that can define the substance, this group of ingredient, which can be, defines mainly containing for the substance Amount, is also possible to define the main character of the substance.In moxa stick analysis, obtained in 47 samples using shared components algorithm 45 shared ingredients are obtained in all shared ingredient of all samples.This 45 shared ingredients are recycled, this 47 samples are found In, the pure component peak area of this 45 ingredients respectively.

Based on the pure component peak area of obtained each ingredient, these peak areas are done into variation combination using mathematical method. In the analysis of moxa stick, it will be summed it up selected by each moxa stick sample at all peak areas in grouping first, and take duplicate three times Average value.For example, 45 in the moxa stick A peak areas at grouping sum it up, and duplicate numerical value it will be averaged and be ended three times The average gross area 2802782abs of A.Other 46 moxa stick samples are repeated into this process, and obtain the flat of each moxa stick sample The equal gross area.The average gross area of this 20 samples is listed according to size, is found to be index arrangement (Figure 13).Index arrangement pair For scoring be not it is optimal, in comparison, linear array is a kind of comparatively ideal evaluation system, therefore, it is intended that Linearly aligned evaluation system is obtained by being handled data.

Specifically, the area at each peak of each moxa stick natural logrithm, square root have been subjected to, cubic root transformation sums it up again (Figure 14), and find the formula converted by natural logrithm, Pearson correlation coefficient r and R squares are closest to 1, therefore adopt Data are handled with logarithmic transformation.After all data are passed through logarithm process, and according to the numerical value after logarithm process Analysis.Such as wish that this 47 sample highest scorings are 10 points, therefore finally obtain linear model formula y=0.037x-3.5. Using linear model formula y=0.037x-3.5 as the formula of evaluation moxa stick grade, wherein x is all the components area value The adduction of natural logrithm, i.e. x=lna+lnb+lnc+ ... lni.Wherein a, b ... .i is every kind of ingredient area value.According to this public affairs Formula, the scoring of moxa stick A are 9.

It is further noted that this experimental example is using 47 kinds of moxa sticks of analysis, the quality of every kind of sample is 0.3g.Cause It is obtained total ion current map without supersaturation, so not needed when the area to ingredient is changed combination It carries out unitization.If during analysis, using different quality, then needing to carry out area unitization do again in next step point Analysis.

In addition, after obtaining judgement schematics, it, can also be further simple by evaluation method if to evaluate new moxa stick sample Change, i.e., according to obtaining into grouping, that is, 45 ingredients characterising mass spectrometry peak and retention time under particular analysis method, Make selection ion detection (Selected Ion Monitoring) mode, the i.e. analytic process of SIM mode.Then right When other moxa stick samples carry out grade evaluation, this SIM mode can use to analyze to obtain the map under SIM mode.It obtains Spectrogram under SIM mode is different with total ion current spectrogram, because that detection is only the spy under specific retention time Levy the intensity at peak.It can be according to this feature peak intensity, with the spy of 47 existing moxa stick samples having detected under this retention time The comparison of peak intensity is levied, to obtain the relative area relative to existing sample.Further according to this relative area, pass through formula y= 0.037x-3.5 obtains the grade of this moxa stick.

It is of course also possible to evaluate new moxa stick sample without simplifying, directly according to algorithm to total ion current map into Row analysis.For example, choosing a kind of moxa stick B on the market, analyzed according to above step, that is, 0.3g moxa is taken to utilize gas phase color Spectrum spectrometer analysis obtain total ion current map, map is analyzed using entropy min algorithm, and obtain all observables at The mass spectrum and content information divided.All the components are compared with data in the database of foundation, and obtain 45 more than wherein The pure spectral peak area of kind ingredient, and x=258 is obtained according to the logarithm of the area value of every kind of ingredient.Therefore the scoring of its moxa stick B is Y=0.037X 258- 3.5=6.

If certain Moxibustion strip sample has supersaturation when 0.3g being taken to analyze, quality can be reduced and analyzed.Such as it drops Down to 0.1g, total ion current map is obtained.After the area for obtaining 45 pure spectral peaks by analysis, because quality is different, then need By area multiplied by 3 times, that is, do unitization.It scores further according to the area after unitization.

Embodiment 5

Instrument: Shimadzu (Shimadzu) liquid phase mass spectrograph.C18 mass spectrum column.

Experimental material: 30 kinds of the cordyceps sinensis from different sources.

By 30 kinds of cordyceps sinensis milling and extractings, and wiring solution-forming.It is analyzed by liquid phase mass spectrograph, and obtains the worm summer in winter The full scan liquid chromatography mass spectrometric figure of grass.It is parsed using liquid chromatography mass spectrometric figure of the entropy min algorithm to 30 kinds of cordyceps sinensis and obtain can The pure spectrum of mass spectrum and corresponding peak area for observing component are fitted it using algorithm if wherein there is oversaturated ingredient And obtain fitting peak area.All mass spectrums are compared with existing database, and obtain its corresponding Components Name.Because of liquid phase Mass spectrographic mass spectrometry database is smaller, therefore major part can not all compare success, therefore, the voluntarily name that can not will wherein compare. The pure spectrum of mass spectrum identical with retention time is then a kind of substance, is named as a kind of substance.

After obtaining all ingredients, wherein common ingredient and peak face of these ingredients in every kind of sample mass spectrum is obtained Product.These peak areas are changed combination, obtain the ranking model about cordyceps sinensis.

The embodiment of the present application provides the Classified Protection and device of a kind of organic mixture, in the assessment method, passes through The total ion current map of the sample of multiple target class organic mixtures is handled, and whole observable ingredients to extract Mass spectrum it is pure spectrum and corresponding pure component peak information architecture compositional data library, and then determine target class organic mixture index At grouping, index assessment model is determined by the corresponding pure component peak information of ingredient each in the index constituent group, is realized to target The ranking of class organic mixture does not need standard sample, and assessment method is comprehensive, accurate and scientific.

System, device, module or the unit that above-described embodiment illustrates can specifically realize by computer chip or entity, Or it is realized by the product with certain function.A kind of typically to realize that equipment is computer, the concrete form of computer can To be personal computer, laptop computer, cellular phone, camera phone, smart phone, personal digital assistant, media play In device, navigation equipment, E-mail receiver/send equipment, game console, tablet computer, wearable device or these equipment The combination of any several equipment.

In a typical configuration, computer includes one or more processors (CPU), input/output interface, network Interface and memory.

Memory may include the non-volatile memory in computer-readable medium, random access memory (RAM) and/ Or the forms such as Nonvolatile memory, such as read-only memory (ROM) or flash memory (flashRAM).Memory is computer-readable medium Example.

Computer-readable medium includes permanent and non-permanent, removable and non-removable media can be by any method Or technology come realize information store.Information can be computer readable instructions, data structure, the module of program or other data. The example of the storage medium of computer include, but are not limited to phase change memory (PRAM), static random access memory (SRAM), Dynamic random access memory (DRAM), other kinds of random access memory (RAM), read-only memory (ROM), electrically erasable Except programmable read only memory (EEPROM), flash memory or other memory techniques, read-only disc read only memory (CD-ROM) (CD- ROM), digital versatile disc (DVD) or other optical storage, magnetic cassettes, disk storage, quantum memory, be based on stone The storage medium of black alkene or other magnetic storage devices or any other non-transmission medium, can be used for storing can be by calculating equipment The information of access.As defined in this article, computer-readable medium does not include temporary computer readable media (transitorymedia), such as the data-signal and carrier wave of modulation.

It should also be noted that, the terms "include", "comprise" or its any other variant are intended to nonexcludability It include so that the process, method, commodity or the equipment that include a series of elements not only include those elements, but also to wrap Include other elements that are not explicitly listed, or further include for this process, method, commodity or equipment intrinsic want Element.In the absence of more restrictions, the element limited by sentence "including a ...", it is not excluded that including described want There is also other identical elements in the process, method of element, commodity or equipment.

It is above-mentioned that this specification specific embodiment is described.Other embodiments are in the scope of the appended claims It is interior.In some cases, the movement recorded in detail in the claims or step can be come according to the sequence being different from embodiment It executes and desired result still may be implemented.In addition, process depicted in the drawing not necessarily require show it is specific suitable Sequence or consecutive order are just able to achieve desired result.In some embodiments, multitasking and parallel processing be also can With or may be advantageous.

The term that this specification one or more embodiment uses be only merely for for the purpose of describing particular embodiments, and It is not intended to be limiting this specification one or more embodiment.In this specification one or more embodiment and the appended claims Used in the "an" of singular, " described " and "the" be also intended to including most forms, unless context understands earth's surface Show other meanings.It is also understood that term "and/or" used herein refers to and includes one or more associated list Any or all of project may combine.

It will be appreciated that though this specification one or more embodiment may using term first, second, third, etc. come Various information are described, but these information should not necessarily be limited by these terms.These terms are only used to same type of information area each other It separates.For example, the first information can also be referred to as in the case where not departing from this specification one or more scope of embodiments Two information, similarly, the second information can also be referred to as the first information.Depending on context, word as used in this is " such as Fruit " can be construed to " ... when " or " when ... " or " in response to determination ".

The foregoing is merely the preferred embodiments of this specification one or more embodiment, not to limit this theory Bright book one or more embodiment, all within the spirit and principle of this specification one or more embodiment, that is done is any Modification, equivalent replacement, improvement etc. should be included within the scope of the protection of this specification one or more embodiment.

Claims

1. a kind of Classified Protection of organic mixture characterized by comprising

Extract in the total ion current map of the multiple sample whole observable ingredients the pure spectrum of mass spectrum and corresponding pure component Peak information, to construct the compositional data library of target class organic mixture；

2. the Classified Protection of organic mixture as described in claim 1, which is characterized in that the total ion current map packet Include three-dimensional map；

Extract in the total ion current map of the multiple sample whole observable ingredients the pure spectrum of mass spectrum and corresponding pure component Peak information, specifically includes:

3. the Classified Protection of organic mixture as claimed in claim 2, which is characterized in that according to the multiple sample Three-dimensional map determines whether there is supersaturated ingredient, specifically includes:

Judge in the three-dimensional map of the multiple sample meaning retention time in office, all observable ingredients are in the rich of each data channel Whether angle value is in a linear relationship, if it is not, then judging there is supersaturated ingredient in corresponding sample；And/or

Using peak type of the supersaturated ingredient in retention time in a linear relationship, in retention time not in a linear relationship Peak type carries out peak type simulation.

4. the Classified Protection of organic mixture as described in claim 1, which is characterized in that pure component peak packet It includes pure peak area and the pure peak area of each observable ingredient in corresponding total ion current map and accounts for corresponding total ion current figure Compose the ratio of whole peak type areas.

5. the Classified Protection of organic mixture as described in claim 1, which is characterized in that the building organic mixing of target class The compositional data library of object, further includes:

The pure spectrum of the mass spectrum of each observable ingredient is compared with third party database, and successful observable ingredient will be compared The compositional data library of information addition target class organic mixture.

6. such as the Classified Protection of organic mixture described in any one of claim 1 to 5, which is characterized in that most using entropy Small algorithm extracts in the total ion current map of the multiple sample the pure spectrum of mass spectrum of whole observable ingredients and pure group corresponding Swarming information.

7. the Classified Protection of organic mixture as claimed in claim 6, which is characterized in that the entropy min algorithm is selected from One of BTEM, MREM, tBTEM, rBTEM or combinations thereof.

8. the Classified Protection of organic mixture as described in claim 1, which is characterized in that utilize the compositional data library The index constituent group for determining target class organic mixture, specifically includes:

Using principal component algorithm and/or shared components algorithm, each sample component in the compositional data library is handled, is determined Define target class organic mixture is used as the index constituent group at grouping.

9. the Classified Protection of organic mixture as described in claim 1, which is characterized in that according to the index constituent group In the corresponding pure component peak information of each ingredient determine index assessment model, specifically include:

The combination of one or more of utilization index processing, logarithm process, linear process, power processing, th Root processing, it is right The corresponding pure component peak information of each ingredient is handled in the index constituent group, determines the index assessment model.

10. the Classified Protection of organic mixture as described in claim 1, which is characterized in that utilize the index assessment Model treats evaluating target class organic mixture and carries out ranking, specifically includes:

It will be to which in evaluating target class organic mixture, ingredient identical with the characteristic peak is selected in the retention time section For ingredient to be evaluated；

Using the content information of the index assessment model and the ingredient to be evaluated, evaluating target class organic mixture is treated Carry out ranking.

11. the Classified Protection of organic mixture as described in claim 1, which is characterized in that utilize the index assessment Model carries out ranking to target class organic mixture, specifically includes:

Extract the pure spectrum of mass spectrum and pure component peak to evaluating target class organic mixture each ingredient in the retention time section Information；

It is right using the index assessment model and the pure component peak information to evaluating target class organic mixture of the extraction It is described to carry out ranking to evaluating target class organic mixture.

12. a kind of ranking device of organic mixture characterized by comprising

Extraction module, in the total ion current map for extracting the multiple sample the pure spectrum of the mass spectrum of whole observable ingredients and Corresponding pure component peak information, to construct the compositional data library of target class organic mixture；

Model construction module, for determining that index is commented according to the corresponding pure component peak information of each ingredient in the index constituent group Valence model；

Assessment module carries out ranking for treating evaluating target class organic mixture using the index assessment model.

13. a kind of electronic equipment characterized by comprising

Processor；And

It is arranged to the memory of storage computer executable instructions, the processor is by running the executable instruction with reality Now such as the Classified Protection of organic mixture of any of claims 1-11.