CN106680219A - Method for establishing data model by using spectral data and chemical detection data - Google Patents
Method for establishing data model by using spectral data and chemical detection data Download PDFInfo
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- CN106680219A CN106680219A CN201510752378.1A CN201510752378A CN106680219A CN 106680219 A CN106680219 A CN 106680219A CN 201510752378 A CN201510752378 A CN 201510752378A CN 106680219 A CN106680219 A CN 106680219A
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
- G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
- G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
- G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
- G01N21/3103—Atomic absorption analysis
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
- G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
- G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
- G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
- G01N2021/3129—Determining multicomponents by multiwavelength light
Abstract
The invention relates to a method for establishing a data model by using spectral data and chemical detection data. The method is characterized in that multiple groups of spectral data and multiple groups of an object sample are input into a database, in order to form a data mapping set; from the data mapping set, absorbance values of 2-100 wavelengths are selected in order to map chemical detection data, and K formulas of the absorbance changes of 2-100 wavelengths and chemical detection data changes with qualitative and quantitative relations are determined; K formulas are embedded into a computing server, when spectral data of a new sample of the object is input into the database, determined 2-100 wavelengths are selected and input into the computing server, and chemical data of the new sample of the object which is not actually detected is calculated. When the spectral data and the chemical detection data are input into the database for mapping, so that defects that data in the prior art is not independent due to only inputting of spectral data into a chemical detection data processor, update and replacing of formula are difficult to realize, and flexible change of the formula is hindered are avoided.
Description
Technical field
The invention belongs to material detection field, more particularly to using the method for spectral detection chemical composition, is specifically related to one
Plant the method for setting up data model using spectroscopic data and chemical detection data.
Background technology
The control of modern near infrared spectroscopy instrument and Data Management Analysis system are the important component parts of instrument.Typically by instrument
Control, adopt spectrum and spectral manipulation two software systems of analysis and corresponding hardware device composition.The former major function is controller
The working condition of device each several part, sets the related parameter that has of spectra collection, such as spectral measurement mode, scanning times, setting spectrum
Sweep limits etc., set the working condition of detector and receive the spectral signal of detector.Spectral manipulation analysis software is main
The spectrum gathered to detector is processed, and realizes qualitative or quantitative analysis.To specific sample system, near infrared spectrum
The difference of characteristic peak is not obvious, needs to be reduced down to the interference for eliminating each side factor to spectral information by the process of spectrum,
Extract the qualitative or quantitative information of sample from the little spectral information of difference again, everything will pass through powerful spectrum
Data Management Analysis software is realizing.
Near-infrared spectral analysis technology analyze speed is fast, is because spectral measurement speed quickly, calculation by computer speed
Quickly the reason for.But the efficiency of near-infrared spectrum analysis depends on the quantity of the model provisioned in instrument.Such as, one is measured
Spectrogram is opened, if only one model, a data is just can only obtain, but, if establishing 10 kinds of nature parameters moulds
Type, then, only with a spectrum of measurement, it is possible to while obtaining 10 kinds of analyze datas.Multiple nature parameters models are built
It is vertical, the operating efficiency of near-infrared spectrum analysis can be greatly improved, give full play to its speciality.
The B of CN 101556242 disclose one kind method for discriminating microorganism by utilizing Fourier infrared spectrum, including the micro- life of culture control
Thing；The infared spectrum of collection control microorganism；In 3000-2300cm-1With 1300 to 700cm-1One or more in interval
Spectral coverage sets up microorganism and differentiates model；Tested microorganism is cultivated under the same conditions as above, gathers the infrared of tested microorganism
Collection of illustrative plates, substitutes into infared spectrum microorganism and differentiates to determine the ownership of tested microorganism in model.
In current method, because what the foundation of model was carried out according to the pattern of collection of illustrative plates, or carry out according to local data,
Or match spectrum data are carried out on the basis of stoichiometry, it is greatly, basic all to there is adjustment difficulty after modeling in these methods
Data are not complete, cause the correction of data model and the renewal of formula and replacing difficulty big.
To solve above-mentioned technical problem, the invention provides a kind of set up data model using spectroscopic data and chemical detection data
Method, the method sets up operational formula using the spectrum multi-wavelength characteristic information and many material information corresponding relations of material.
Main process has been set up after spectroscopic data and chemical detection data, input database, carries out spectroscopic data and chemical data
Mapping, the wavelength combination information for representing its rule is found according to mapping, and wavelength combination information and material composition and content are believed
Breath sets up many sets of data formula, then will cover the embedded calculation server of mathematical formulae more, and calculation server is closely mutual with database
It is dynamic, carry out novel substance detection and the optimization of mathematical formulae.
Specifically, the invention provides a kind of utilization spectroscopic data and chemical detection data method of setting up data model, it is special
Levy be object sample multigroup spectroscopic data and the same database of multigroup chemical detection data inputting, formed data mapping set,
From data mapping set, choose the absorption values of 2-100 wavelength carries out corresponding with chemical detection data, determines 2-100
Individual wavelength absorbance change has qualitative and quantitative relationship K formula with chemical detection data variation, and K formula is embedded in
Calculation server, while the spectroscopic data input database of object fresh sample, chooses 2-100 wavelength typing of above-mentioned determination
Calculation server, calculating does not carry out actually detected object fresh sample chemical data, while the chemical data output is arrived into aobvious
Show end and database, and measurement mapping is formed with freshly harvested spectroscopic data in database, map to form new with data with existing
Mapping set, wherein K >=1.
Specifically, the invention provides a kind of utilization spectroscopic data and chemical detection data method of setting up data model, the method
Comprise the steps：
Step I：Object sample A to be detected is irradiated with light source1, then collect object sample A1The spectrum for reflecting, adopts
Determine the wavelength and absorbance of collected spectrum with spectral analysis apparatus, form object sample A1Spectroscopic data；
Step II：To object sample A1Chemical analysis is carried out, its T kinds composition and content is analyzed, the chemistry of object sample is formed
Detection data；The quantity of T expression compositions, that is, the analysis of several compositions is done, when to object analysing protein and starch
Wait, then T is 2, if increasing soluble sugar, T is 3.T is more than or equal to 1, and ordinary circumstance is not limited greatest measure
It is fixed, as long as conditions permit, complete analysis can be done to the composition of object, such T may reach 20, or even 30；
Step III：By object A1Spectroscopic data and the same database of chemical detection data inputting, formed data mapping X1；
Step IV：Repeat the above steps I, step II and step III, to object sample A2To An+1Carry out n time to repeat,
N groups spectroscopic data and corresponding n groups chemical detection data are formed, by spectroscopic data and the same data of chemical detection data inputting
Storehouse, forms the data mapping set of n groups data mapping；
Step V：By in data mapping set in above-mentioned database spectroscopic data choose 2-100 wavelength absorption values and
Chemical detection data carry out correspondence, determine that 2-100 wavelength absorbance change has with chemical detection data variation qualitative and quantitative
K formula of relation.The quantity of K representation formulas, generally K >=1, in order to individually analyze multicomponent, K values are big
, sometimes for multicomponent analysis are carried out simultaneously, K is needed in T values, that is, the quantity of formula necessarily more than the quantity of composition
Value meets following relational expression：
Wherein C represents knockdown implication.
In order to consider to each composition or multiple detections into subassembly accurately, to need standby formula, that is, for different
There is imponderable situation in regular data, formula, should carry out computing, then when now considering standby formula, K to standby formula
Value then needs to meet following relational expression：
Wherein C represents knockdown implication.
Step VI：By the embedded calculation server of K formula of above-mentioned steps, object fresh sample A is gatheredXSpectroscopic data,
While by its input database, the 2-100 wavelength typing calculation server that selecting step V determines, calculating is not carried out
Actually detected object fresh sample chemical data, while by the chemical data output to display end and database, and in database
In with object fresh sample AXSpectroscopic data form measurement data mapping, measurement data mapping maps to be formed with existing data
The data mapping set of renewal, as the basis of renewal and the replacing of formula.
Step VII：According to K formula on database and calculation server that step I to step VI is formed, by data
Storehouse is connected with calculation server, while arranging the data input pin and data output end of database, arranging the number of calculation server
According to input and data output end, the spectroscopic data model of object is formed.
Preferably, in said method, n is more than or equal to 30.Especially preferred, n is more than or equal to 50, it is furthermore preferred that n is more than
Equal to 100.N represents sample detection quantity, and n values are bigger, then the quantity of spectroscopic data and chemical detection data is bigger, can make
The foundation that the data in data acquisition system preferably support formula must be mapped, the n values for limiting herein are referred to be set up needed for model most
Low sample detection amount, maximum detection limit is unrestricted, as long as conditions permit, sample detection amount can be increased to into more than 1000,
Even more than 10000.
Preferably, in said method, the wave-length coverage of spectrum is 700-2500nm.Preferably, the wave-length coverage of spectrum is
800-1800nm, or the wave-length coverage that the wave-length coverage of spectrum is any range in 1500-2500, or 700-2500nm..
Preferably, in said method, object is that chemical composition is essentially identical but component content difference value is within 20%
Similar object, it is preferred that object is food, agricultural production category, soil class etc., preferably agricultural production category, such as Ma Ling
Potato wedges stem, wheat seed, watermelon, leaf vegetables, apple etc..For example set up the data model of potato, then in said method,
Object sample is then potato samples, and can not select Ipomoea batatas sample.
Preferably, in said method, spectroscopic data is the data acquisition system of nanometer all wavelengths of integer level wavelength and absorbance.
That is, spectroscopic data is not only a figure or several wavelength datas, but all wavelengths in selected scope
Absorbance, even the absorbance of some wavelength is zero, to be also recorded in spectroscopic data.
Preferably, in said method, spectroscopic data is the wavelength and absorbance of 1001 wavelength that wavelength is 800-1800nm
Data acquisition system.
Preferably, in said method, spectroscopic data is the wavelength and absorbance of 1001 wavelength that wavelength is 1500-2500
Data acquisition system.
The method of the present invention it is targeted be the method for setting up data model, the chemical measurement data in the foundation of data model,
Also become stoichiometry data, refer to the chemical data that acquisition is measured by the national standard of Cucumber.Such as Ma Ling
Content of starch in potato, needs are measured according to national standard or professional standard, it would however also be possible to employ meet GB measurement
The instrument of precision is measured.
Beneficial effect
The present invention set up the method for data model have the beneficial effect that following three aspect：
1st, by spectroscopic data and chemical detection data input base, mapped, it is to avoid at present only by spectroscopic data
The not independent defect of caused data in typing chemical detection data processor, it is difficult to reach formula and update and change, hinder
The flexible change of formula.
2nd, in the data mapping set in database, 2-100 wavelength data is chosen, because the wavelength data in database
Comprehensively, therefore 2-100 wavelength data and chemical measurement data are chosen carry out corresponding and then more convenient, the 2-100 that sets up formula
Individual wavelength data can enter line translation, abandon the selection of single wavelength section in current technology, uncertainty analysis be formed, to ripple
Long positioning is inaccurate.
3rd, K formula is embedded in server, the operation independent of formula is realized, while also ensure that operation result can be independent
Defeated time database in, and select wavelength data when, it is not necessary that whole wavelength datas are compared, only service
2-100 wavelength data is compared in device, comparison efficiency is high, and does not affect original spectral data to be entered in database.
Description of the drawings
Fig. 1 describes the data mapping forming process of single body sample.
Fig. 2 describes multiple data and maps to form formula and the process in embedded server
Fig. 3 describes the process for calculating sample chemical data in data model as fresh sample spectroscopic data.
Fig. 4 describes the main assembly structure of data model.
Specific embodiment
The data model of the potato tubers of embodiment 1
Material：Potato tubers, randomly selects 50 potato tubers, transverse cuts, light source irradiation from potato product
Collect with spectroscopic data and be directed to potato cross section.
Equipment：Light source irradiation unit, spectral collection device and spectral analysis apparatus are integral device or split equipment, and market is purchased
Can buy.
Potato tubers is irradiated with light source, the near infrared spectrum that potato tubers is reflected then is collected, spectral region is
800-1800nm, using near-infrared spectrum analysis device analysis spectral absorbance, forms the 800-1800nm's of potato tubers
Near infrared spectrum data, the spectroscopic data has 1001 light wave absorbance datas.
Chemical analysis is carried out to potato tubers, the content of starch of analysis potato tubers, Vitamin C content, cellulose contain
Amount, forms the chemical detection data of potato tubers；
By the spectroscopic data of potato tubers and the same database of chemical detection data inputting, the 1st group of data mapping is formed；
49 groups of potato samples are extracted again, and 49 groups of potato tubers to randomly selecting independently are processed according to the method described above,
49 groups of spectroscopic datas and corresponding 49 groups of chemical detection data are obtained, by spectroscopic data and the same number of chemical detection data inputting
According to storehouse, 50 groups of data mappings are formed；
In 50 groups of data mapping in above-mentioned database, spectroscopic data chooses the absorption values of 3 wavelength, 3 wavelength
Absorption values unification carry out with chemical detection data corresponding, determine the change of 3 wavelength absorbances and the change of chemical detection data
Change 3 formula with synchronized relation.
By the embedded calculation server of 3 formula of above-mentioned steps, then new potato tubers spectroscopic data input database is gathered,
Simultaneously above-mentioned 3 wavelength typing calculation server is chosen, calculate the content of starch of new potato tubers, vitamin C and contain
Amount, content of cellulose.Simultaneously by the content of starch of potato tubers, Vitamin C content, content of cellulose output to display
End, and while input database, and test data mapping is formed with freshly harvested spectroscopic data in database.
According to 3 formula on database and calculation server that above-mentioned steps determine, database is connected with calculation server,
While the data input pin and data output end of database are set, arranging the data input pin and data output end of calculation server,
Form the spectroscopic data model of potato tubers.
The data model of the wheat of embodiment 2
Material：Wheat, random from wheat products to obtain 100 parts, per part is placed in the container of 10 centimetres of diameter, height 2cm,
Light source irradiates and spectroscopic data collects the upper plane for being directed to little dung heap in container.
Equipment：Light source irradiation unit, spectral collection device and spectral analysis apparatus are integral device or split equipment, and market is purchased
Can buy.
Wheat is irradiated with light source, the near infrared spectrum that wheat is reflected then is collected, spectral region is 1500-2500nm, is adopted
With near-infrared spectrum analysis device analysis spectral absorbance, the near infrared spectrum data of the 1500-2500nm of wheat is formed, should
Spectroscopic data has 1001 light wave absorbance datas.
Chemical analysis is carried out to wheat, content of starch, protein content, the content of cellulose of wheat is analyzed, wheat is formed
Chemical detection data；
By the spectroscopic data of wheat and the same database of chemical detection data inputting, the 1st group of data mapping is formed；
99 groups of wheat samples are extracted again, 09 group of wheat to randomly selecting independently is processed according to the method described above, obtain 99
Group spectroscopic data and corresponding 99 groups of chemical detection data, by spectroscopic data and the same database of chemical detection data inputting, shape
Into 100 groups of data mappings；
In 100 groups of data mapping in above-mentioned database, spectroscopic data chooses the absorption values of 8 wavelength, 8 wavelength
Absorption values unification carry out with chemical detection data corresponding, determine the change of 8 wavelength absorbances and the change of chemical detection data
Change 7 formula with synchronized relation.
By the embedded calculation server of 7 formula of above-mentioned steps, then new wheat spectroscopic data input database is gathered, while
Above-mentioned 8 wavelength typing calculation server is chosen, the content of starch of new wheat, protein content, cellulose is calculated and is contained
Amount.Simultaneously by the content of starch of wheat, protein content, content of cellulose output to display end, and while input database,
And map with freshly harvested spectroscopic data formation test data in database.
According to 7 formula on database and calculation server that above-mentioned steps determine, database is connected with calculation server,
While the data input pin and data output end of database are set, arranging the data input pin and data output end of calculation server,
Form the spectroscopic data model of wheat.
Claims (11)
1. a kind of method that utilization spectroscopic data and chemical detection data set up data model, it is characterised in that object sample
Multigroup spectroscopic data and the same database of multigroup chemical detection data inputting, form data mapping set, from data mapping set
In, choose the absorption values of 2-100 wavelength carries out corresponding with chemical detection data, determines the change of 2-100 wavelength absorbance
Change and there is qualitative and quantitative relationship K formula with chemical detection data variation, by the embedded calculation server of K formula, thing
While the spectroscopic data input database of body fresh sample, 2-100 wavelength typing calculation server of above-mentioned determination, meter are chosen
Calculating does not carry out actually detected object fresh sample chemical data, while by the chemical data output to display end and database,
And measurement mapping is formed with freshly harvested spectroscopic data in database, map to form new mapping set with data with existing, its
Middle K >=1.
2. a kind of method that utilization spectroscopic data and chemical detection data set up data model, the method comprises the steps：
Step I：Object sample A to be detected is irradiated with light source1, then collect object sample A1The spectrum for reflecting, adopts
Determine the wavelength and absorbance of collected spectrum with spectral analysis apparatus, form object sample A1Spectroscopic data；
Step II：To object sample A1Chemical analysis is carried out, its T kinds composition and content is analyzed, the chemistry of object sample is formed
Detection data；
Step III：By object A1Spectroscopic data and the same database of chemical detection data inputting, formed data mapping X1；
Step IV：Repeat the above steps I, step II and step III, to object sample A2To An+1Carry out n time to repeat,
N groups spectroscopic data and corresponding n groups chemical detection data are formed, by spectroscopic data and the same data of chemical detection data inputting
Storehouse, forms the data mapping set of n groups data mapping；
Step V：By in data mapping set in above-mentioned database spectroscopic data choose 2-100 wavelength absorption values and
Chemical detection data carry out correspondence, determine that 2-100 wavelength absorbance change has with chemical detection data variation qualitative and quantitative
K formula of relation.
Step VI：By the embedded calculation server of K formula of above-mentioned steps, object fresh sample A is gatheredXSpectroscopic data,
While by its input database, the 2-100 wavelength typing calculation server that selecting step V determines, calculating is not carried out
Actually detected object fresh sample chemical data, while by the chemical data output to display end and database, and in database
In form measurement data mapping with the spectroscopic data of object fresh sample AX, measurement data mapping maps to be formed with existing data
The data mapping set of renewal.
Step VII：According to K formula on database and calculation server that step I to step VI is formed, by data
Storehouse is connected with calculation server, while arranging the data input pin and data output end of database, arranging the number of calculation server
According to input and data output end, the spectroscopic data model of object, wherein K >=1 are formed.
3. method according to claim 2, it is characterised in that n is more than or equal to 30, it is preferred that n is more than or equal to 50,
It is furthermore preferred that n is more than or equal to 100.
4. method according to claim 1 and 2, it is characterised in that the wave-length coverage of spectrum is 700-2500nm.It is preferred that
, the wave-length coverage of spectrum is 800-1800nm, or the wave-length coverage of spectrum is 1500-2500.
5. the method according to any one of claim 1-3, it is characterised in that object be chemical composition it is essentially identical but
Similar object of the component content difference value within 20%.
6. method according to claim 4, it is characterised in that object is food, agricultural production category, soil class.It is preferred that
, agricultural production category includes but is not limited to grain, water fruits and vegetables etc..
7. the method according to claim 1-5, it is characterised in that spectroscopic data is a nanometer all wavelengths for integer level wavelength
And the data acquisition system of absorbance.
8. method according to claim 2, it is characterised in that spectroscopic data is wavelength for 1001 of 800-1800nm
The wavelength of wavelength and the data acquisition system of absorbance.
9. method according to claim 2, it is characterised in that spectroscopic data is wavelength for 1001 ripples of 1500-2500
Long wavelength and the data acquisition system of absorbance.
10. the method according to any one of claim 2-9, it is characterised in that T >=1, K >=T, it is preferred that K values are full
The following relational expression of foot：
Wherein C represents knockdown implication.
11. methods according to any one of claim 10, it is characterised in that T >=2, K values meet following relational expression：
Wherein C represents knockdown implication.
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Application publication date: 20170517 |