CN106909773A - It is a kind of that the method that elemental analyser models robustness is improved based on PLS - Google Patents
It is a kind of that the method that elemental analyser models robustness is improved based on PLS Download PDFInfo
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- CN106909773A CN106909773A CN201710019637.9A CN201710019637A CN106909773A CN 106909773 A CN106909773 A CN 106909773A CN 201710019637 A CN201710019637 A CN 201710019637A CN 106909773 A CN106909773 A CN 106909773A
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- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16Z—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS, NOT OTHERWISE PROVIDED FOR
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Abstract
Quantitative method is modeled with PLS the invention discloses a kind of CHN analyzer, belongs to analytical chemistry methods.Methods described comprises the following steps：1. elemental analyser gathers the signal of standard substance, and PLS is carried out with peak integral area and tested constituent content, sets up calibration curve.2. sample is measured, sample size is predicted using calibration curve.
Description
Technical field
The present invention relates to CHN analyzer quantitative approach field, specifically one kind is carried based on PLS
The method that elemental analyser high models robustness.
Background technology
PLS is a kind of new multivariate statistics data analysing method, its comprehensive various data analysis
Method, the functional relation between dependent variable and independent variable is found by data analysis, is set up model and is predicted.Due to partially minimum
Two multiply regression model has good validity and robustness, is applied in chemical field at first, is hereafter obtained in multiple fields
To extensive use.
Elementary analysis is the indispensable means of organic element quantitative microanalysis, be widely used in chemical, material,
The numerous areas such as medicine, oil, agricultural food product.Elemental analyser is the automation instrument for measuring the element such as carbon hydrogen nitrogen sulfur in organic matter
Device.
The calibration curve of elemental analyser is to ensure the correct key condition of quantitative result.The wherein fitting side of calibration curve
Method is more related to the degree of accuracy of measurement result and the robustness of model.The approximating method for generally using is linear fit, repeatedly intends
Close or mixed type, fit equation is set up with the integrating peak areas value of corresponding Thermal Conductivity using the absolute value quality of element.Due to
Model is unstable, it is necessary to the constituent content of bioassay standard material, brings its measured value into standard curve before daily detection, meter
Calculate day correction factor.When sample is measured, gained sample peak integral area is multiplied by a day correction factor, obtains final first quality
Amount fraction.
Above-mentioned approximating method sets up calibration curve complex steps, and forecast model poor accuracy, model is unstable, it is necessary to daily
With expensive standard substance recalibration, not only increase financial cost, the time is more lost, waste the filler of instrument.
The content of the invention purpose of the present invention is directed to the above mentioned problem of presence, proposes a kind of more sane, accurate, quick, warp
The elemental analyser modeling method of Ji.
In order to achieve the above object, the technical solution adopted in the present invention is：
Accurate weighing different quality（0.1-10 mg）Standard substance such as sulfanilamide (SN) (sample number be more than or equal to 16）, use element point
Analyzer, gathers the Thermal Conductivity signal of the elements such as hydrocarbon nitrogen, with the peak integral area for measuring and tested element quality as calibration
Collection, carries out PLS, obtains true model regression coefficient vector b.
Accurate weighing sample, is measured using elemental analyser, the peak integral area of each element is obtained, using above-mentioned straightening die
Type predicts sample constituent content, the accuracy of testing model.
The forecast model degree of accuracy of the present invention is high, and model is sane, and financial cost is low.
Brief description of the drawings
Fig. 1 is the rate of recovery comparison diagram of data 1, wherein：
Figure 1A figures represent the carbon rate of recovery, and Figure 1B figures represent the protium rate of recovery.
Fig. 2 is the rate of recovery comparison diagram of data 2, wherein：
Fig. 2A figures represent the carbon rate of recovery, and Fig. 2 B figures represent the protium rate of recovery, and Fig. 2 C figures represent the nitrogen rate of recovery.
Fig. 3 is the rate of recovery comparison diagram of data 3, wherein：
Fig. 3 A figures represent the carbon rate of recovery, and Fig. 3 B figures represent the protium rate of recovery, and Fig. 3 C figures represent the nitrogen rate of recovery.
Specific embodiment
In order to be best understood from the present invention, the present invention is described in further details with reference to embodiment, but it is of the invention
Claimed scope is not limited to the scope that embodiment is represented.
Embodiment transfers the parameter of the hydrocarbon nitrogen mode standard curve of elemental analyser, and the peak of standard substance sulfanilamide (SN) is integrated into face
Product sets up Partial Least-Squares Regression Model with corresponding element quality using Matlab2013a softwares, obtains true model recurrence
Coefficient vector b, the factor number of model is 2, and coefficient correlation is 0.999, illustrates the model set up effectively, can be used to pre- test sample
Product.
Prediction data one：Using 24 sample 2-5mg such as hundred a ten thousandth balance accurate weighing naproxens, Xi Zhou is used
After wrapping, elemental analyser measurement is put into, obtains the peak integral area of each element, it is pre- using above-mentioned Partial Least-Squares Regression Model
Test sample product constituent content, is compared with true value, is recycled rate scope.The calibration curve for being carried using instrument simultaneously carries out pre-
Sample size is surveyed, rate scope is recycled and is seen Fig. 1
Prediction data two：Using 21 sample 2-5mg such as hundred a ten thousandth balance accurate weighing urea, after being wrapped using Xi Zhou,
Elemental analyser measurement is put into, the peak integral area of each element is obtained, sample is predicted using above-mentioned Partial Least-Squares Regression Model
Constituent content, is compared with true value, is recycled rate scope.The calibration curve for being carried using instrument simultaneously is predicted sample
Content, the rate scope of being recycled is shown in Fig. 2
Prediction data three：Using 20 sample 2-5mg such as hundred a ten thousandth balance accurate weighing p-aminobenzoic acid, Xi Zhou is used
After wrapping, elemental analyser measurement is put into, obtains the peak integral area of each element, it is pre- using above-mentioned Partial Least-Squares Regression Model
Test sample product constituent content, is compared with true value, is recycled rate scope.The calibration curve for being carried using instrument simultaneously carries out pre-
Sample size is surveyed, rate scope is recycled and is seen Fig. 3
Figure from band model for the elements such as carbon nitrogen, Partial Least-Squares Regression Model and instrument as can be seen that have very well more than
Predictive ability, but for by the larger protium of environmental disturbances, Partial Least-Squares Regression Model predicts the outcome more preferably, and model is more
Plus it is sane.Therefore Partial Least-Squares Regression Model is better than instrument from band model.
Claims (3)
1. it is a kind of that the method that elemental analyser models robustness is improved based on PLS, it is characterised in that including under
State step：
1) standard substance of accurate weighing different quality, sample number is more than or equal to 16, using elemental analyser, gathers hydrocarbon nitrogen etc.
The Thermal Conductivity signal of element, is collected with peak integral area and tested constituent content as calibration, carries out PLS, is obtained
To true model regression coefficient vector b；
2) accurate weighing sample, is measured using elemental analyser, the peak integral area of each element is obtained, using above-mentioned calibration model
Prediction sample constituent content.
2. the method that elemental analyser models robustness is improved based on PLS according to claims 1, its
It is characterised by：The calibration model of peak integral area and constituent content is set up using PLS.
3. the method that elemental analyser models robustness is improved based on PLS according to claims 1 and 2,
It is characterized in that：Day correction need not be carried out to instrument, Partial Least-Squares Regression Model has preferable accuracy and robustness.
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| CN201710019637.9A CN106909773A (en) | 2017-01-11 | 2017-01-11 | It is a kind of that the method that elemental analyser models robustness is improved based on PLS |
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| CN201710019637.9A CN106909773A (en) | 2017-01-11 | 2017-01-11 | It is a kind of that the method that elemental analyser models robustness is improved based on PLS |
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Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN113030234A (en) * | 2021-03-05 | 2021-06-25 | 江南大学 | Meat adulteration quantitative detection method based on element analysis |
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| CN105259160A (en) * | 2015-11-03 | 2016-01-20 | 中国农业科学院茶叶研究所 | West Lake Longjing tea production place identification method based on ionomics |
| CN106290242A (en) * | 2016-11-07 | 2017-01-04 | 江南大学 | The near infrared spectrum quick test method of magnesium element content in oil-sand |
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2017
- 2017-01-11 CN CN201710019637.9A patent/CN106909773A/en active Pending
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN105259160A (en) * | 2015-11-03 | 2016-01-20 | 中国农业科学院茶叶研究所 | West Lake Longjing tea production place identification method based on ionomics |
| CN106290242A (en) * | 2016-11-07 | 2017-01-04 | 江南大学 | The near infrared spectrum quick test method of magnesium element content in oil-sand |
Non-Patent Citations (2)
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| 余卫华，张穗中，于录军: "堀场气体元素分析仪校正模式初探", 《武钢技术》 * |
| 晏红梅: "猪粪成分分析与热值模型的构建", 《中国优秀硕士学位论文全文数据库 工程科技Ⅰ辑》 * |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN113030234A (en) * | 2021-03-05 | 2021-06-25 | 江南大学 | Meat adulteration quantitative detection method based on element analysis |
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Application publication date: 20170630 |
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