CN104020124A - Spectral wavelength screening method based on preferential absorptivity - Google Patents
Spectral wavelength screening method based on preferential absorptivity Download PDFInfo
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- CN104020124A CN104020124A CN201410233964.0A CN201410233964A CN104020124A CN 104020124 A CN104020124 A CN 104020124A CN 201410233964 A CN201410233964 A CN 201410233964A CN 104020124 A CN104020124 A CN 104020124A
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Abstract
The invention discloses a spectral wavelength screening method based on preferential absorptivity, and the methos is as follows: S1, testing a sample to get spectral data and index determination values; S2, selecting wavelength screening delta, determining maximum absorptivity value Amax and minimum absorptivity value Amin; S3, setting absorptivity step length epsilon, equally dividing (Amin, Amax) into n parts; S4, arbitrarily taking two points from Amin corresponding starting point, Amax corresponding end point, and n-1 equal diversion points for combination to obtain an absorptivity interval (A *, A *); S5, determining a wavelength combination corresponding to the (A *, A *); S6, in accordance with the above steps S4 and S5, exhausting all the absorptivity interval (A *, A *), establishing a scaling prediction model for the wavelength combination corresponding to each absorptivity interval, calculating mean square root errors or correlation coefficients; and S7, finding the absorptivity interval corresponding to mean square root error minimum value or correlation coefficient maximum value to obtain spectral wavelength screening results, namely the wavelength combination corresponding to the absorptivity interval. The spectral wavelength screening method has the advantages of less calculation amount and good predicting effect.
Description
Technical field
The present invention relates to the wavelength triage techniques field in beam splitting system design, be specifically related to a kind of based on absorptivity point optical wavelength screening technique preferentially.
Background technology
Infrared spectroscopy is the method for differentiating material and determining its chemical composition and content, and it can not need biochemical reagents, have easy fast, non-destructive and be easy to the features such as real-time analysis, there is the advantage of application in a lot of fields.The at present technology of the universal infrared spectrum instrument of development all band comparative maturity abroad, but it has huge, the expensive shortcoming of instrument, is unsuitable for applying.Therefore, research and development low price small, dedicated infrared analytical instrument has application prospect.
In the time of Infrared spectroscopy, a high s/n ratio point optical wavelength screening technique is a gordian technique, it for setting up high accuracy analysis model, the aspect such as beam splitting system that reduces model complicacy and small design dedicated spectral instrument is significant.But the number of wavelengths of infrared band is a lot, if with any random combine respectively the mode of modeling screen wavelength, the existing operational speed of a computer far from can meet.Therefore, also have difficulties at the aspect such as selection, the beam splitting system design of small, dedicated spectral instrument of Infrared spectroscopy wavelength, lack effectively point optical wavelength screening technique.
Summary of the invention
Fundamental purpose of the present invention is that the shortcoming that overcomes prior art is with not enough, provide a kind of based on absorptivity point optical wavelength screening technique preferentially, the method can filter out the corresponding high s/n ratio wavelength combinations of analytic target effectively, the advantage such as have applied range, model is simple, calculated amount is few, prediction effect is good, for the design of beam splitting system in small, dedicated analytical instrument proposes effective solution.
Object of the present invention realizes by following technical scheme: based on absorptivity point optical wavelength screening technique preferentially, comprise the following steps:
S1, test sample, obtain the index determining value of spectroscopic data and sample;
S2, in measured spectral band, according to the performance of the physics of determination object, chemical characteristic and spectral instrument, select low noise and cover the range delta for wavelength screening of indication information, determine absorption maximum A corresponding to sample average spectrum in this wavelength coverage simultaneously
maxwith minimum value A
min;
S3, suitable absorptivity step-length ε is set, by hypersorption rate scope (A
min, A
max) n decile, obtain n-1 Along ent;
S4, from terminal corresponding to starting point corresponding to absorptivity minimum value, absorption maximum and n-1 Along ent, get arbitrarily at 2 and combine, obtain an absorptivity interval (A
*, A
*), wherein (A
*, A
*)
(A
min, A
max);
S5, according to the corresponding relation of the wavelength of spectroscopic data and absorptivity, in wavelength screening range delta, determine this absorptivity interval (A
*, A
*) corresponding wavelength combinations;
S6, according to above-mentioned steps S4, S5, exhaustive all absorptivity interval (A
*, A
*), the interval corresponding wavelength combinations of each absorptivity is set up to calibration forecast model, calculate root-mean-square error (RMSEP) or the related coefficient of Forecast of Spectra value and measured value;
S7, find root-mean-square error minimum value or the corresponding absorptivity of related coefficient maximal value interval, be defined as optimal absorption rate interval, and and then find the interval corresponding wavelength combinations of this optimal absorption rate, complete the screening of point optical wavelength.
Preferably, in described step S2, wavelength screening range delta is to set for the absorption region of infrared light according to the physics of determination object, chemical characteristic, and gets rid of instrument and move the noise wavelength band causing.
Preferably, in described step S3, absorptivity step-length ε is that the spectrum overall absorption rate value (comprising absorptivity minimum and maximal value), model accuracy and the modeling operational efficiency that obtain according to spectrum experiment are set.
Preferably, in described step S6, calibration forecast model adopts based on offset minimum binary (PLS), multiple linear regression (MLR), principal component analysis (PCA) (PCA) etc.
Preferably, in described step S7, optimal absorption rate interval, and corresponding wavelength combinations is the most applicable wavelength model that carries out quantitative test obtaining according to the effect of spectral calibration prediction.
Compared with prior art, tool has the following advantages and beneficial effect in the present invention:
1, the present invention is by carrying out segmentation by absorptivity, then utilize the calibration forecast model of the modes such as offset minimum binary (PLS), multiple linear regression (MLR), principal component analysis (PCA) (PCA) to select optimal absorption rate interval, and then effectively filter out the corresponding high s/n ratio wavelength combinations of analytic target, the advantage such as have applied range, model is simple, calculated amount is few, prediction effect is good, for the design of beam splitting system in small, dedicated analytical instrument proposes effective solution.
2, confirm through many experiments result: the wavelength combinations that the present invention filters out is than the wavelength screening range delta at their places, prediction effect has obvious lifting, because the wavelength number adopting in the present invention greatly reduces, for setting up high accuracy analysis model, the aspect such as beam splitting system that reduces model complicacy and small design dedicated spectral instrument is significant.
3, the present invention is according to the size screening wavelength model of absorptivity, avoided the noise of high-absorbility wavelength large, the weak shortcoming of information of low absorptivity wavelength, has obvious physics, chemical sense.It has overcome the deficiency that single continuous wave band is screened in conventional wavelength basis size sequence, can choose multiple high s/n ratio wave bands according to absorptivity, has the wider scope of application.
Brief description of the drawings
Fig. 1 is the method flow diagram of embodiment 1.
Fig. 2 is the schematic diagram of the interior wavelength combinations in optimal absorption rate interval (0.42,1.00) as an example of human serum cholesterol near-infrared analysis example in embodiment 1.
Fig. 3 is the wave band one in the wavelength combinations chosen of Fig. 2.
Fig. 4 is the wave band two in the wavelength combinations chosen of Fig. 2.
Embodiment
Below in conjunction with embodiment and accompanying drawing, the present invention is described in further detail, but embodiments of the present invention are not limited to this.
Embodiment 1
The present embodiment, taking the near-infrared transmission spectral analysis of human serum cholesterol as example, in conjunction with Fig. 1, illustrates the concrete steps based on absorptivity point optical wavelength screening technique preferentially proposed by the invention.
S1, sample is tested, obtained the clinical assays value of spectroscopic data and sample cholesterol index.
In S2, the present embodiment, choose full near-infrared band (780～2498nm) as wavelength screening range delta, within the scope of this wavelength screening, absorption maximum, the minimum value of the averaged spectrum of all samples approach respectively 5 and 0, therefore by A
max, A
minbe made as respectively 5 and 0.
S3, absorptivity step-length ε is set is 0.01, and hypersorption rate scope (0,5) is done to 500 deciles, obtains 499 Along ents, and absorptivity corresponding on each Along ent is respectively 0.01,0.02 ..., 4.99.
S4, from 0,0.01,0.02 ..., select at 2 arbitrarily in 4.99,5 and combine, obtain an absorptivity interval, example as shown in Figure 2, is selected 0.42 and 1.00 these two absorptivities absorptivity intervals of composition (0.42,1.00).
S5, as can see from Figure 2, interval corresponding two the wave band A of this absorptivity and B, respectively as shown in Figure 3 and Figure 4, in absorptivity interval (0.42,1.00) in, having wavelength is the wave band A of 1374～1392nm, and the wavelength wave band B that is 1544～1852nm.These two wave bands are the corresponding wavelength combinations in absorptivity interval (0.42,1.00).
S6, according to above-mentioned steps S4, S5, exhaustive all absorptivity interval (A
*, A
*), for example can first fix a starting point, then exhaustive other all Along ents, starting point and terminal, and then change successively a starting point,, first since 0, get (0,0.01), (0,0.02), (0,0.03) ... (0,5), and then since 0.01 this Along ent, get (0.01,0.02), (0.01,0.03) ... (0.01,5), choose successively, until institute finishes after a little all combining between two.
Interval corresponding wavelength combinations of each absorptivity is above set up to offset minimum binary (PLS) calibration forecast model, at present offset minimum binary (PLS) method is a kind of being widely used and the effective modeling method of Infrared spectroscopy, calculates root-mean-square error (RMSEP) and the related coefficient of the interval Forecast of Spectra value of this absorptivity and measured value by this method.
S7, by step S6 can obtain totally 500 × 499 × ... × 2 × 1 RMSEP value and related coefficient, from these all RMSEP values, select minimum value, or select maximal value from all related coefficients, then find its corresponding absorptivity interval, be defined as optimal absorption rate interval, and and then find the interval corresponding wavelength combinations of this optimal absorption rate, complete the screening of point optical wavelength.
The present embodiment compares in conjunction with PLS method and full near-infrared spectra district PLS method wavelength screening of the present invention, and comparative result is as follows:
Full near-infrared spectra district PLS method: entirely composing wave band is 780～2498nm, adopts predicted root mean square error, the related coefficient that unknown check sample obtains to be respectively 0.835 (mmol L
-1), 0.677.
Absorptivity of the present invention preferentially wavelength is screened in conjunction with PLS method: definite optimal absorption rate interval is (0.42,1.00), corresponding band combination is 1374～1392 ∪ 1544～1852, adopts predicted root mean square error, the related coefficient that unknown check sample obtains to be respectively 0.181 (mmol L
-1), 0.988.
Experimental result confirms: the prediction effect that is significantly better than full near-infrared spectra district based on the absorptivity of the present invention wavelength combinations that preferentially wavelength screening technique filters out, number of wavelengths obviously reduces, and the method can be chosen multiple high s/n ratio wave bands according to absorptivity, there is the wider scope of application, for setting up high accuracy analysis model, the aspect such as beam splitting system that reduces model complicacy and small design dedicated spectral instrument is significant.
Above-described embodiment is preferably embodiment of the present invention; but embodiments of the present invention are not restricted to the described embodiments; other any do not deviate from change, the modification done under Spirit Essence of the present invention and principle, substitutes, combination, simplify; all should be equivalent substitute mode, within being included in protection scope of the present invention.
Claims (4)
1. based on absorptivity point optical wavelength screening technique preferentially, it is characterized in that, comprise the following steps:
S1, test sample, obtain the index determining value of spectroscopic data and sample;
S2, in measured spectral band, according to the performance of the physics of determination object, chemical characteristic and spectral instrument, select low noise and cover the range delta for wavelength screening of indication information, determine absorption maximum A corresponding to sample average spectrum in this wavelength coverage simultaneously
maxwith minimum value A
min;
S3, suitable absorptivity step-length ε is set, by hypersorption rate scope (A
min, A
max) n decile, obtain n-1 Along ent;
S4, from terminal corresponding to starting point corresponding to absorptivity minimum value, absorption maximum and n-1 Along ent, get arbitrarily at 2 and combine, obtain an absorptivity interval (A
*, A
*), wherein (A
*, A
*)
(A
min, A
max);
S5, according to the corresponding relation of the wavelength of spectroscopic data and absorptivity, in wavelength screening range delta, determine this absorptivity interval (A
*, A
*) corresponding wavelength combinations;
S6, according to above-mentioned steps S4, S5, exhaustive all absorptivity interval (A
*, A
*), the interval corresponding wavelength combinations of each absorptivity is set up to calibration forecast model, calculate root-mean-square error or the related coefficient of Forecast of Spectra value and measured value;
S7, find root-mean-square error minimum value or the corresponding absorptivity of related coefficient maximal value interval, be defined as optimal absorption rate interval, and and then find the interval corresponding wavelength combinations of this optimal absorption rate, complete the screening of point optical wavelength.
2. according to claim 1 based on absorptivity point optical wavelength screening technique preferentially, it is characterized in that, in described step S2, wavelength screening range delta is to set for the absorption region of infrared light according to the physics of determination object, chemical characteristic, and gets rid of instrument and move the noise wavelength band causing.
3. according to claim 1 based on absorptivity point optical wavelength screening technique preferentially, it is characterized in that, in described step S3, absorptivity step-length ε is that the spectrum overall absorption rate value, model accuracy and the modeling operational efficiency that obtain according to spectrum experiment are set.
4. according to claim 1ly it is characterized in that based on absorptivity point optical wavelength screening technique preferentially, in described step S6, calibration forecast model adopts based on offset minimum binary, multiple linear regression, principal component analytical method.
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Cited By (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105334181A (en) * | 2014-10-22 | 2016-02-17 | 北京市农林科学院 | Rapid detection method for irradiated food |
| CN106918567A (en) * | 2017-03-27 | 2017-07-04 | 中南大学 | A kind of method and apparatus for measuring trace metal ion concentration |
| CN111474128A (en) * | 2020-05-12 | 2020-07-31 | 暨南大学 | Spectral wavelength combination method based on spectral separation degree |
| CN112461782A (en) * | 2019-10-17 | 2021-03-09 | 山东金璋隆祥智能科技有限责任公司 | Spectrum correction technology based on GSA near-infrared spectrometer |
Citations (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JPH10221247A (en) * | 1997-01-31 | 1998-08-21 | Jasco Corp | Calculation wavelength range selecting method used for secondary structure analysis of protein |
| JPH11173915A (en) * | 1997-12-10 | 1999-07-02 | Sumitomo Metal Ind Ltd | Infrared absorbance measuring method |
| CN101806728A (en) * | 2010-03-12 | 2010-08-18 | 江苏大学 | Method for selecting characteristic wavelength of near-infrared spectrum based on simulated annealing algorithm |
| CN101825567A (en) * | 2010-04-02 | 2010-09-08 | 南开大学 | Screening method for near infrared spectrum wavelength and Raman spectrum wavelength |
-
2014
- 2014-05-29 CN CN201410233964.0A patent/CN104020124B/en active Active
Patent Citations (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JPH10221247A (en) * | 1997-01-31 | 1998-08-21 | Jasco Corp | Calculation wavelength range selecting method used for secondary structure analysis of protein |
| JPH11173915A (en) * | 1997-12-10 | 1999-07-02 | Sumitomo Metal Ind Ltd | Infrared absorbance measuring method |
| CN101806728A (en) * | 2010-03-12 | 2010-08-18 | 江苏大学 | Method for selecting characteristic wavelength of near-infrared spectrum based on simulated annealing algorithm |
| CN101825567A (en) * | 2010-04-02 | 2010-09-08 | 南开大学 | Screening method for near infrared spectrum wavelength and Raman spectrum wavelength |
Non-Patent Citations (4)
| Title |
|---|
| J.H. KALIVAS: "《Adaption of Simulated Annealing to Chemical Optimization Problems》", 31 December 1995, article "Comparison of algorithms for wavelength selection" * |
| TAO PAN,JINMING LIU, JIEMEI CHEN,GUOPENG ZHANG AND YAN ZHA: "Rapid determination of preliminary thalassaemia screening indicators based on near-infrared spectroscopy with wavelength selection stability", 《ANALYTICAL METHODS》, no. 5, 23 June 2013 (2013-06-23) * |
| 柳艳云，胡昌勤: "近红外分析中光谱波长选择方法进展与应用", 《药物分析杂志》, no. 05, 31 May 2010 (2010-05-31) * |
| 褚小立，袁洪福，陆婉珍: "近红外分析中光谱预处理及波长选择方法进展与应用", 《化学进展》, vol. 16, no. 4, 31 July 2004 (2004-07-31) * |
Cited By (7)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105334181A (en) * | 2014-10-22 | 2016-02-17 | 北京市农林科学院 | Rapid detection method for irradiated food |
| CN106918567A (en) * | 2017-03-27 | 2017-07-04 | 中南大学 | A kind of method and apparatus for measuring trace metal ion concentration |
| CN106918567B (en) * | 2017-03-27 | 2019-05-28 | 中南大学 | A kind of method and apparatus measuring trace metal ion concentration |
| CN112461782A (en) * | 2019-10-17 | 2021-03-09 | 山东金璋隆祥智能科技有限责任公司 | Spectrum correction technology based on GSA near-infrared spectrometer |
| CN112461782B (en) * | 2019-10-17 | 2022-11-01 | 山东金璋隆祥智能科技有限责任公司 | Spectrum correction technology based on GSA near-infrared spectrometer |
| CN111474128A (en) * | 2020-05-12 | 2020-07-31 | 暨南大学 | Spectral wavelength combination method based on spectral separation degree |
| CN111474128B (en) * | 2020-05-12 | 2023-03-14 | 暨南大学 | Spectral wavelength combination method based on spectral separation degree |
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