CN114199818A - Construction method of near-infrared quantitative detection model of cocklebur fruit traditional Chinese medicine formula particles and quantitative detection method thereof - Google Patents
Construction method of near-infrared quantitative detection model of cocklebur fruit traditional Chinese medicine formula particles and quantitative detection method thereof Download PDFInfo
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- CWVRJTMFETXNAD-FWCWNIRPSA-N 3-O-Caffeoylquinic acid Natural products O[C@H]1[C@@H](O)C[C@@](O)(C(O)=O)C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1 CWVRJTMFETXNAD-FWCWNIRPSA-N 0.000 claims abstract description 71
- PZIRUHCJZBGLDY-UHFFFAOYSA-N Caffeoylquinic acid Natural products CC(CCC(=O)C(C)C1C(=O)CC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O PZIRUHCJZBGLDY-UHFFFAOYSA-N 0.000 claims abstract description 71
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- FFQSDFBBSXGVKF-KHSQJDLVSA-N chlorogenic acid Natural products O[C@@H]1C[C@](O)(C[C@@H](CC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1O)C(=O)O FFQSDFBBSXGVKF-KHSQJDLVSA-N 0.000 claims abstract description 71
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Abstract
The invention relates to the technical field of analysis of traditional Chinese medicine formula particles, in particular to a construction method and a quantitative detection method of a near-infrared quantitative detection model of cocklebur fruit traditional Chinese medicine formula particles. The method comprises the following steps: and (3) preprocessing the near infrared spectrum of the correction spectrum set in the near infrared spectrum range, and associating the preprocessed data of the near infrared spectrum with the content of carboxyl atractyloside or chlorogenic acid in the cocklebur fruit traditional Chinese medicine formula particles by adopting a partial least square method to construct a near infrared quantitative detection model of the carboxyl atractyloside in the cocklebur fruit traditional Chinese medicine formula particles or a near infrared quantitative detection model of the chlorogenic acid in the cocklebur fruit traditional Chinese medicine formula particles. Compared with the traditional method, the method adopts the near infrared spectrum technology, has simple sample preparation process, does not damage the sample, has no chemical reagent pollution, and has accurate result.
Description
Technical Field
The invention relates to the technical field of analysis of traditional Chinese medicine formula particles, in particular to a construction method of a near-infrared quantitative detection model of cocklebur fruit traditional Chinese medicine formula particles and a quantitative detection method thereof, and specifically relates to a construction method of a near-infrared quantitative detection model of the cocklebur fruit traditional Chinese medicine formula particles and a quantitative detection method of carboxyl atractyloside or chlorogenic acid in the cocklebur fruit traditional Chinese medicine formula particles.
Background
According to the record of pharmacopoeia of the people's republic of China (2020 edition), fructus Xanthii is a dried mature fruit with involucre of Xanthium sibiricum Batr. Fructus Xanthii has effects of dispelling pathogenic wind and cold, dredging nasal orifice, and dispelling pathogenic wind and dampness. Fructus Xanthii belongs to toxic species, and 2015 edition of Chinese pharmacopoeia adopts high performance liquid chromatography to determine the content of toxic component carboxyl atractyloside of fructus Xanthii, and the existing edition of Chinese pharmacopoeia adopts high performance liquid chromatography to determine the content of chlorogenic acid. The fructus xanthil traditional Chinese medicine formula particle is a particle prepared by performing water extraction, concentration, drying and granulation on fructus xanthil decoction pieces. Therefore, the content determination of the carboxyl atractyloside and the chlorogenic acid in the xanthium traditional Chinese medicine formula particles is beneficial to controlling the safety and the effectiveness of the medicine. Conventional high performance liquid chromatography techniques exist at least: complicated sample preparation process, damaged sample, long analysis time, chemical reagent pollution and the like.
Disclosure of Invention
Based on the above, the invention adopts Near infrared spectroscopy technology (Near infrared spectroscopy) and combines computer technology and chemometrics technology to realize rapid determination of contents of carboxyl atractyloside and chlorogenic acid in fructus xanthil traditional Chinese medicine formula particles.
The technical scheme of the invention is as follows:
a method for constructing a near-infrared quantitative detection model of fructus xanthil traditional Chinese medicine formula particles comprises the following steps:
acquiring the content of carboxyl atractyloside or chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles, and collecting the near infrared spectrum of the fructus xanthil traditional Chinese medicine formula particles, wherein the near infrared spectrum is divided into a correction spectrum set and an inspection spectrum set;
preprocessing the near infrared spectrum of the correction spectrum set in the near infrared spectrum range, correlating the preprocessed data of the near infrared spectrum with the content of the carboxyl atractyloside or chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles by adopting a partial least square method, and constructing a preselected near infrared quantitative detection model of the carboxyl atractyloside or a preselected near infrared quantitative detection model of the chlorogenic acid, wherein the near infrared spectrum range is selected from 12000.0cm-1～4000.0cm-1One or more ranges; the preprocessing method is selected from one or more combinations of multivariate scattering correction, first derivative, second derivative and vector normalization;
and introducing the near infrared spectrum of the inspection spectrum set into the preselected near infrared quantitative detection model of the carboxyl atractyloside or the preselected near infrared quantitative detection model of the chlorogenic acid, inspecting the inspection spectrum set, selecting a pretreatment method by taking the correlation coefficient as an index, and selecting a near infrared spectrum range to determine the near infrared quantitative detection model of the carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles or the near infrared quantitative detection model of the chlorogenic acid in the xanthium sibiricum traditional Chinese medicine formula particles.
In one embodiment, the ratio of the number of near infrared spectrums in the correction spectrum set to the number of near infrared spectrums in the inspection spectrum set is (1.5-2.5): 1.
in one embodiment, a near infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles or a near infrared quantitative detection model of chlorogenic acid in the xanthium sibiricum traditional Chinese medicine formula particles is determined by selecting a pretreatment method and selecting a near infrared spectrum range with the correlation coefficient larger than 0.9 as an index.
In one embodiment, the preprocessing method is selected from one or more of multivariate scatter correction, first derivative and vector normalization; the near infrared spectrum range is selected from 5452.2cm-1～4244.2cm-1、6105.2cm-1～4244.2cm-1、9402.6cm-1～8447.7cm-1And 6105.2cm-1～4244.2cm-1One or more of the above ingredients, and constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles.
Optionally, the method of preprocessing is multivariate scatter correction; the near infrared spectrum range is 5452.2cm-1～4244.2cm-1And constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
Preferably, the method of preprocessing is a combination of first derivative and vector normalization; the near infrared spectrum range is 6105.2cm-1～4244.2cm-1And constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
More preferably, the method of preprocessing is a combination of first derivative and multivariate scatter correction; the near infrared spectrum range is 9402.6cm-1～8447.7cm-1And 6105.2cm-1～4244.2cm-1And constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
In one embodiment, the method of preprocessing is selected from second derivative, first derivative, or vector normalization; the near infrared spectrum range is selected from 6105.2cm-1～4595.2cm-1、7500.9cm-1～5444.0cm-1、6472.5cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1One or more of the above steps, and constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
Optionally, the method of preprocessing is a second derivative; the near infrared spectrum range is 6105.2cm-1～4595.2cm-1And constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
Preferably, the method of preprocessing is first derivative; the near infrared spectrum range is 7500.9cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1And constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
More preferablyThe preprocessing method is vector normalization; the near infrared spectrum range is 6472.5cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1And constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
In one embodiment, the method further comprises the step of evaluating a near-infrared quantitative detection model of the carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles or a near-infrared quantitative detection model of the chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles by adopting a content truth value of the carboxyl atractyloside or the chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles.
In one embodiment, before the step of collecting the near infrared spectrum of the cocklebur fruit traditional Chinese medicine formula particles, the method further comprises the step of crushing and sieving the cocklebur fruit traditional Chinese medicine formula particles.
It can be understood that the primordial of the fructus xanthil traditional Chinese medicine formula particle is the dried mature fruit with involucre of Xanthium sibiricum Batr of Compositae.
It will be appreciated that the measurement instrument that collects the near infrared spectrum may be, but is not limited to, a fourier transform near infrared spectrometer; the computer software used can be, but is not limited to, TANGO software, OPUS software; the spectral measurement mode may be, but is not limited to, diffuse reflectance mode; the measurement parameters may be, but are not limited to, spectral scan range, number of scans, resolution, and number of sample measurements.
It will be appreciated that the near infrared spectral range may be selected in a manner such as, but not limited to, software auto-selection, manual selection, software auto-selection in combination with manual selection.
A quantitative detection method for carboxyl atractyloside or chlorogenic acid in fructus xanthil traditional Chinese medicine formula particles comprises the following steps:
obtaining a near-infrared quantitative detection model of carboxyl atractyloside in the cocklebur fruit traditional Chinese medicine formula particles or a near-infrared quantitative detection model of chlorogenic acid in the cocklebur fruit traditional Chinese medicine formula particles;
and acquiring the near infrared spectrum of a sample to be detected, and introducing the data of the near infrared spectrum of the sample to be detected into a near infrared quantitative detection model of the carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles or a near infrared quantitative detection model of the chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles to obtain the content of the carboxyl atractyloside or the content of the chlorogenic acid.
It can be understood that the method for collecting the near infrared spectrum of the sample to be detected is the same as the method for collecting the near infrared spectrum of the xanthium fruit traditional Chinese medicine formula particles.
In one embodiment, before the near infrared spectrum of the sample to be detected is collected, the method further comprises the step of crushing and sieving the sample to be detected.
Compared with the prior art, the invention has the following beneficial effects:
the invention adopts near infrared spectrum technology, and combines computer technology and chemometrics technology to rapidly determine the contents of carboxyl atractyloside and chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles. Provides guarantee for the safety and effectiveness of medication. Compared with the traditional method, the sample preparation process is simple, the sample is not damaged, no chemical reagent is polluted, and the result is accurate.
Drawings
FIG. 1 is a near infrared spectrum of a fructus Xanthii Chinese medicinal granule;
FIG. 2 is a correlation diagram of the predicted value and the true value of the carboxyl atractyloside content in a near-infrared quantitative detection model 3 of carboxyl atractyloside in xanthium sibiricum Chinese medicinal formula particles;
FIG. 3 is a correlation diagram of the predicted chlorogenic acid content and the true value of a near-infrared quantitative detection model 6 for chlorogenic acid in fructus Xanthii traditional Chinese medicine formula granules.
Detailed Description
The present invention will be described in further detail with reference to specific examples. The present invention may be embodied in many different forms and is not limited to the embodiments described herein. Rather, these embodiments are provided so that this disclosure will be thorough and complete.
Unless defined otherwise, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this invention belongs. The terminology used in the description of the invention herein is for the purpose of describing particular embodiments only and is not intended to be limiting of the invention.
Term(s) for
Unless otherwise stated or contradicted, terms or phrases used herein have the following meanings:
as used herein, the term "and/or", "and/or" includes any one of two or more of the associated listed items, as well as any and all combinations of the associated listed items, including any two of the associated listed items, any more of the associated listed items, or all combinations of the associated listed items.
In the present invention, "one or more" means any one, any two or more of the listed items. Wherein, the 'several' means any two or more than any two.
In the present invention, the terms "combination thereof", "any combination thereof", and the like include all suitable combinations of any two or more of the listed items.
In the present invention, "optionally", "optional" and "optional" refer to the presence or absence, i.e., to any one of two juxtapositions selected from "present" and "absent". If multiple optional parts appear in one technical scheme, if no special description exists, and no contradiction or mutual constraint relation exists, each optional part is independent.
In the present invention, "preferred" is only an embodiment or an example for better description, and it should be understood that the scope of the present invention is not limited thereto.
In the present invention, the technical features described in the open type include a closed technical solution composed of the listed features, and also include an open technical solution including the listed features.
In the present invention, the numerical range is defined to include both end points of the numerical range unless otherwise specified.
In the present invention, the percentage content refers to both mass percentage for solid-liquid mixing and solid-solid phase mixing and volume percentage for liquid-liquid phase mixing, unless otherwise specified.
In the present invention, the percentage concentrations are referred to as final concentrations unless otherwise specified. The final concentration refers to the ratio of the additive component in the system to which the component is added.
Example 1: construction of near-infrared quantitative detection model of carboxyl atractyloside in xanthium fruit traditional Chinese medicine formula particles
1 instruments and materials
1.1 instrument TANGO-R Fourier transform near infrared spectrometer (BRUKER, Germany), an integrating sphere diffuse reflection detector is configured, control software is TANGO 7.5, and analysis processing software is OPUS 7.5. One in ten thousand electronic balance (mettler-toledo instruments ltd).
1.2 the material fructus xanthil traditional Chinese medicine formula particles are provided by Guangdong party pharmaceutical company Limited, and the content data of carboxyl atractyloside and chlorogenic acid in each batch of fructus xanthil traditional Chinese medicine formula particles are provided by key laboratories of Guangdong province traditional Chinese medicine formula particle enterprises. See table 1.
TABLE 1 batch number and content of fructus Xanthii Chinese medicinal granule
2 methods and results
2.1 acquisition of the near Infrared Spectrum
Taking the cocklebur fruit traditional Chinese medicine formula particles in each batch, crushing, and sieving with a 50-mesh sieve to obtain sample powder. About 5.0g of sample powder was taken, and the powder was put into a glass sample bottle with a stopper and subjected to diffuse reflection by an integrating sphere to collect near infrared spectra. Collecting conditions are as follows: setting the scanning range to 12000cm by taking the built-in background of the instrument as a reference-1～4000cm-1Resolution of 16cm-1The number of scans was 32, and the spectra were averaged. Taking 2 parallel samples from each batch of fructus Xanthii traditional Chinese medicine formula granule sample, and measuring each parallel sample for 2 times to obtain 4 near infrared spectrums, wherein the near infrared spectrum of the fructus Xanthii traditional Chinese medicine formula granule is shown in figure 1.
2.2 selection of sample spectra for calibration and inspection spectral gathers
Randomly selecting the batch number of the correction spectrum set and the test spectrum set of the cocklebur fruit, and enabling the proportion to be close to 2: 1, see table 2.
TABLE 2 sample of calibration and inspection spectra set of Xanthium sibiricum
2.3 construction and evaluation of near-infrared quantitative detection model of carboxyl atractyloside
2.3.1 selection of spectral Pre-processing methods
The method of preprocessing is selected from Multiple scattering correction (Multiple scattering correction), First derivative (First derivative), and Vector normalization (Vector normalization), and combinations thereof.
2.3.2 selection of modeled spectral Range
Selecting a near infrared spectrum range of 12000.0cm-1～4000.0cm-1One or more ranges of.
2.3.3 construction and evaluation of models
Preprocessing the near infrared spectrum of the corrected spectrum set by adopting multivariate scattering correction, wherein the preprocessed near infrared spectrum ranges from 5452.2cm-1～4244.2cm-1And associating the data of the preprocessed near-infrared spectrum with the content of the carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles by adopting a Partial least square method (Partial least square regression), and constructing a preselected near-infrared spectrum quantitative detection model 1 of the carboxyl atractyloside.
Preprocessing the near infrared spectrum of the corrected spectrum set by adopting a first derivative and vector normalization, wherein the near infrared spectrum range is 6105.2cm-1～4244.2cm-1And correlating the data of the preprocessed near infrared spectrum with the content of the carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles by adopting a partial least square method to construct a preselected near infrared spectrum quantitative detection model 2 of the carboxyl atractyloside.
Preprocessing the near infrared spectrum of the corrected spectrum set by adopting first derivative and multivariate scattering correction, and performing near infrared spectrum correctionInfrared spectrum range 9402.6cm-1～8447.7cm-1And 6105.2cm-1～4244.2cm-1And correlating the data of the preprocessed near infrared spectrum with the content of the carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles by adopting a partial least square method to construct a preselected near infrared spectrum quantitative detection model 3 of the carboxyl atractyloside.
Respectively introducing the near infrared spectrum of the detection spectrum set into a preselected near infrared spectrum quantitative detection model 1 of the carboxyl atractyloside, a preselected near infrared spectrum quantitative detection model 2 of the carboxyl atractyloside and a preselected near infrared spectrum quantitative detection model 3 of the carboxyl atractyloside, and detecting the detection spectrum set by adopting near infrared OPUS7.5 analysis software to obtain each model parameter. The results are shown in Table 3.
TABLE 3 quantitative determination model of carboxyatractyloside and its performance
The closer the correlation coefficient approaches 1, the better the performance of the constructed model. As can be seen from Table 3, the correlation coefficient of the preselected near infrared spectrum quantitative detection model 1 of the carboxyl atractyloside is 0.9724 which is more than 0.9, and the preselected near infrared spectrum quantitative detection model 1 of the carboxyl atractyloside can be determined to be the near infrared quantitative detection model 1 of the carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
Preferably, the correlation coefficient of the preselected near infrared spectrum quantitative detection model 2 of the carboxyatractyloside is 0.9830, which is greater than 0.9 and closer to 1, and the preselected near infrared spectrum quantitative detection model 2 of the carboxyatractyloside can be determined to be the near infrared quantitative detection model 2 of the carboxyatractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
More preferably, the pre-selected near infrared spectrum quantitative detection model 3 for carboxyatractyloside has a correlation coefficient of 0.9956, greater than 0.9, and closer to 1. The quantitative detection performance of the model is better, and the pre-selected near infrared spectrum quantitative detection model 3 of the carboxyl atractyloside can be determined to be the near infrared quantitative detection model 3 of the carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles. The correlation of the predicted values and the true values of the model is shown in fig. 2.
2.4 methodological validation
2.4.1 precision investigation
Collecting fructus Xanthii traditional Chinese medicine formula granule sample (G1811059), collecting and processing the near infrared spectrum of the sample to be analyzed according to the method under item '2.1', determining the content of carboxyl atractyloside by using the constructed near infrared quantitative detection model 3 of carboxyl atractyloside in fructus Xanthii traditional Chinese medicine formula granule, repeating scanning and determining for 6 times, and the result is shown in Table 4. The RSD value was 0.98%, indicating that the precision of the model was good.
TABLE 4 results of precision examination
2.4.2 repeatability test
Respectively taking 6 parts of cocklebur fruit traditional Chinese medicine formula particle samples (G1811060), collecting and processing the near infrared spectrum of samples to be analyzed according to the method under the item 2.1, and determining the content of carboxyl atractyloside by using a near infrared quantitative detection model 3 of carboxyl atractyloside in the constructed cocklebur fruit traditional Chinese medicine formula particle, wherein the result is shown in a table 5. The RSD value was 1.31%, indicating good reproducibility of the model.
TABLE 5 results of repeated examinations
2.4.3 stability Studies
Taking a fructus xanthil traditional Chinese medicine formula particle sample (G2017060), collecting and processing a near infrared spectrum of a sample to be analyzed according to a method under the item '2.1' after sampling for 0, 2, 4, 6, 8 and 10 hours, and determining the content of the carboxyl atractyloside by using a constructed near infrared quantitative detection model 3 of the carboxyl atractyloside in the fructus xanthil traditional Chinese medicine formula particle, wherein the result is shown in a table 6. The RSD value was 0.87%, indicating good stability of the model.
Table 6 stability test results
Example 2: rapid determination of carboxyl atractyloside content of cocklebur fruit traditional Chinese medicine formula particle sample to be determined
Taking a sample of the cocklebur fruit traditional Chinese medicine formula particle to be detected, collecting a near infrared spectrum thereof by referring to the method under item 2.1 in example 1, and introducing the near infrared spectrum into a near infrared quantitative detection model 3 of carboxyl atractyloside in the cocklebur fruit traditional Chinese medicine formula particle, wherein the model shows that the content of carboxyl atractyloside in the cocklebur fruit traditional Chinese medicine formula particle to be detected is as follows: 0.35 percent.
Example 3: construction of model for quantitatively detecting chlorogenic acid in cocklebur fruit traditional Chinese medicine formula particles
1 instruments and materials
Same as in example 1
2 methods and results
2.1 acquisition of the near Infrared Spectrum
Same as in example 1
2.2 selection of sample spectra for calibration and inspection spectral gathers
Same as in example 1
2.3 construction and evaluation of near-infrared quantitative detection model of chlorogenic acid
2.3.1 selection of spectral Pre-processing methods
The method of pre-processing is selected from the group consisting of Second derivative (Second derivative), First derivative (First derivative), and Vector normalization (Vector normalization), and combinations thereof.
2.3.2 selection of modeled spectral Range
Selecting a near infrared spectrum range of 12000.0cm-1～4000.0cm-1One or more ranges of.
2.3.3 construction and evaluation of models
Preprocessing the near infrared spectrum of the corrected spectrum set by using a second derivative, wherein the near infrared spectrum range is 6105.2cm-1～4595.2cm-1Adopting Partial least square method (Partial least squares regression), and using the preprocessed near infrared spectrum data and chlorogenic acid in the xanthium fruit traditional Chinese medicine formula granulesAnd (4) correlating the content to construct a pre-selected near infrared spectrum quantitative detection model 4 of the chlorogenic acid.
Preprocessing the near infrared spectrum of the corrected spectrum set by using a first derivative, wherein the near infrared spectrum range is 7500.9cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1And correlating the data of the preprocessed near infrared spectrum with the content of chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles by adopting a partial least square method to construct a preselected near infrared spectrum quantitative detection model 5 of the chlorogenic acid.
Preprocessing the near infrared spectrum of the correction spectrum set by vector normalization to 6472.5cm in the near infrared spectrum range-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1And correlating the data of the preprocessed near infrared spectrum with the content of chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles by adopting a partial least square method to construct a preselected near infrared spectrum quantitative detection model 6 of the chlorogenic acid.
Respectively introducing the near infrared spectrum of the detection spectrum set into a chlorogenic acid pre-selection near infrared spectrum quantitative detection model 4, a chlorogenic acid pre-selection near infrared spectrum quantitative detection model 5 and a chlorogenic acid pre-selection near infrared spectrum quantitative detection model 6, and performing detection on the detection spectrum set by adopting near infrared OPUS7.5 analysis software to obtain each model parameter. The results are shown in Table 7.
TABLE 7 quantitative measurement model of fructus Xanthii and its performance
The closer the correlation coefficient approaches 1, the better the performance of the constructed model. As can be seen from Table 7, the correlation coefficient of the pre-selected near infrared spectrum quantitative detection model 4 of chlorogenic acid is 0.9734, which is greater than 0.9, and the pre-selected near infrared spectrum quantitative detection model 4 of chlorogenic acid in the fructus Xanthii Chinese medicinal formula particles can be determined to be the near infrared quantitative detection model 4 of chlorogenic acid in the fructus Xanthii Chinese medicinal formula particles.
Preferably, the correlation coefficient of the pre-selected near infrared spectrum quantitative detection model 5 of the chlorogenic acid is 0.9882, is more than 0.9 and is closer to 1, and the pre-selected near infrared spectrum quantitative detection model 5 of the chlorogenic acid can be determined to be the near infrared quantitative detection model 5 of the chlorogenic acid in the xanthium sibiricum traditional Chinese medicine formula particles.
More preferably, the model 6 for the quantitative detection of pre-selected near infrared spectrum of chlorogenic acid has a correlation coefficient of 0.9958, greater than 0.9, and closer to 1. The quantitative detection performance of the model is better, and the pre-selected near infrared spectrum quantitative detection model 6 of the chlorogenic acid can be determined to be the near infrared spectrum quantitative detection model 6 of the chlorogenic acid in the cocklebur fruit traditional Chinese medicine formula particles. The correlation of the predicted values and the true values of the model is shown in fig. 3.
2.4 methodological validation
2.4.1 precision investigation
Taking a fructus xanthil traditional Chinese medicine formula particle sample (G1811059), collecting and processing the near infrared spectrum of a sample to be analyzed according to the method under the item '2.1', using a near infrared quantitative detection model 6 of chlorogenic acid in the constructed fructus xanthil traditional Chinese medicine formula particle to determine the content of chlorogenic acid, repeating scanning and determining for 6 times, and the result is shown in Table 8. The RSD value was 0.55%, indicating that the precision of the model was good.
TABLE 8 results of precision investigation
2.4.2 repeatability test
Respectively taking 6 parts of fructus xanthil traditional Chinese medicine formula particle samples (G1811060), collecting and processing the near infrared spectrum of samples to be analyzed according to the method under the item '2.1', and determining the content of chlorogenic acid by using a near infrared quantitative detection model 6 of chlorogenic acid in the constructed fructus xanthil traditional Chinese medicine formula particles, wherein the results are shown in a table 9. The RSD value was 2.24%, indicating good reproducibility of the model.
TABLE 9 repeatability test results
2.4.3 stability Studies
Taking a fructus xanthil traditional Chinese medicine formula particle sample (G2017060), collecting and processing the near infrared spectrum of a sample to be analyzed according to the method under the item '2.1' after 0, 2, 4, 6, 8 and 10 hours of sampling respectively, and determining the content of chlorogenic acid by using a near infrared quantitative detection model 6 of chlorogenic acid in the constructed fructus xanthil traditional Chinese medicine formula particle, wherein the result is shown in a table 10. The RSD value was 0.66%, indicating good stability of the model.
TABLE 10 stability test results
Example 4: chlorogenic acid content rapid determination method of cocklebur fruit traditional Chinese medicine formula particle sample
Taking a sample of the cocklebur fruit traditional Chinese medicine formula particle to be detected, collecting the near infrared spectrum thereof by referring to the method under item 2.1 in the embodiment 3, and introducing the near infrared spectrum into a near infrared quantitative detection model 6 of chlorogenic acid in the cocklebur fruit traditional Chinese medicine formula particle, wherein the model shows that the chlorogenic acid content in the cocklebur fruit traditional Chinese medicine formula particle to be detected is as follows: 0.61 percent.
The technical features of the embodiments described above may be arbitrarily combined, and for the sake of brevity, all possible combinations of the technical features in the embodiments described above are not described, but should be considered as being within the scope of the present specification as long as there is no contradiction between the combinations of the technical features.
The above-mentioned embodiments only express several embodiments of the present invention, and the description thereof is more specific and detailed, but not construed as limiting the scope of the invention. It should be noted that, for a person skilled in the art, several variations and modifications can be made without departing from the inventive concept, which falls within the scope of the present invention. Therefore, the protection scope of the present patent shall be subject to the appended claims.
Claims (13)
1. A method for constructing a near-infrared quantitative detection model of fructus Xanthii traditional Chinese medicine formula granules is characterized in that,
acquiring the content of carboxyl atractyloside or chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles, and collecting the near infrared spectrum of the fructus xanthil traditional Chinese medicine formula particles, wherein the near infrared spectrum is divided into a correction spectrum set and an inspection spectrum set;
preprocessing the near infrared spectrum of the correction spectrum set in the near infrared spectrum range, correlating the preprocessed data of the near infrared spectrum with the content of the carboxyl atractyloside or chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles by adopting a partial least square method, and constructing a preselected near infrared quantitative detection model of the carboxyl atractyloside or a preselected near infrared quantitative detection model of the chlorogenic acid, wherein the near infrared spectrum range is selected from 12000.0cm-1～4000.0cm-1One or more ranges; the preprocessing method is selected from one or more combinations of multivariate scattering correction, first derivative, second derivative and vector normalization;
and introducing the near infrared spectrum of the inspection spectrum set into the preselected near infrared quantitative detection model of the carboxyl atractyloside or the preselected near infrared quantitative detection model of the chlorogenic acid, inspecting the inspection spectrum set, selecting a pretreatment method by taking the correlation coefficient as an index, and selecting a near infrared spectrum range to determine the near infrared quantitative detection model of the carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles or the near infrared quantitative detection model of the chlorogenic acid in the xanthium sibiricum traditional Chinese medicine formula particles.
2. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particles according to claim 1, wherein the ratio of the number of near-infrared spectrums in the correction spectrum set to the number of near-infrared spectrums in the detection spectrum set is (1.5-2.5): 1.
3. the method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 1, wherein a pretreatment method and a near-infrared spectrum range are selected to determine the near-infrared quantitative detection model of the carboxyatractyloside in the xanthium sibiricum fruit traditional Chinese medicine formula particle or the near-infrared quantitative detection model of the chlorogenic acid in the xanthium sibiricum fruit traditional Chinese medicine formula particle by using a correlation coefficient greater than 0.9 as an index.
4. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum Chinese medicinal formula particles according to any one of claims 1 to 3, wherein the pretreatment method is one or more combinations selected from multivariate scattering correction, first derivative and vector normalization; the near infrared spectrum range is selected from 5452.2cm-1～4244.2cm-1、6105.2cm-1～4244.2cm-1、9402.6cm-1～8447.7cm-1And 6105.2cm-1～4244.2cm-1One or more of the above ingredients, and constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles.
5. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 4, wherein the pretreatment method is multivariate scattering correction; the near infrared spectrum range is 5452.2cm-1～4244.2cm-1And constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
6. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 4, wherein the preprocessing method is a combination of first derivative and vector normalization; the near infrared spectrum range is 6105.2cm-1～4244.2cm-1And constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
7. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 4, wherein the preprocessing method is a combination of first derivative and multivariate scattering correction; the near infrared spectrum range is 9402.6cm-1～8447.7cm-1And 6105.2cm-1～4244.2cm-1And constructing a near-infrared quantitative detection model of carboxyl atractyloside in the xanthium sibiricum traditional Chinese medicine formula particles.
8. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to any one of claims 1 to 3, wherein the pretreatment method is selected from second derivative, first derivative or vector normalization; the near infrared spectrum range is selected from 6105.2cm-1～4595.2cm-1、7500.9cm-1～5444.0cm-1、6472.5cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1One or more of the above steps, and constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
9. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 8, wherein the preprocessing method is a second derivative; the near infrared spectrum range is 6105.2cm-1～4595.2cm-1And constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
10. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 8, wherein the pretreatment method is a first derivative; the near infrared spectrum range is 7500.9cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1And constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
11. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to claim 8, wherein the preprocessing method is vector normalization; the near infrared spectrum range is 6472.5cm-1～5444.0cm-1And 4603.4cm-1～4423.8cm-1And constructing a near-infrared quantitative detection model of chlorogenic acid in the fructus xanthil traditional Chinese medicine formula particles.
12. The method for constructing the near-infrared quantitative detection model of the xanthium sibiricum fruit traditional Chinese medicine formula particle according to any one of claims 1 to 3, which is characterized by further comprising the step of evaluating the near-infrared quantitative detection model of the carboxyl atractyloside in the xanthium sibiricum fruit traditional Chinese medicine formula particle or the near-infrared quantitative detection model of the chlorogenic acid in the xanthium sibiricum fruit traditional Chinese medicine formula particle by adopting a content truth value of the carboxyl atractyloside or the chlorogenic acid in the xanthium sibiricum fruit traditional Chinese medicine formula particle.
13. A quantitative detection method for carboxyl atractyloside or chlorogenic acid in fructus xanthil traditional Chinese medicine formula particles is characterized by comprising the following steps:
obtaining a near-infrared quantitative detection model of carboxy atractyloside in the xanthium sibiricum traditional Chinese medicine formula particle or a near-infrared quantitative detection model of chlorogenic acid in the xanthium sibiricum traditional Chinese medicine formula particle according to any one of claims 1 to 12;
and acquiring the near infrared spectrum of a sample to be detected, and introducing the data of the near infrared spectrum of the sample to be detected into a near infrared quantitative detection model of the carboxyl atractyloside in the xanthium fruit traditional Chinese medicine formula particles or a near infrared quantitative detection model of the chlorogenic acid in the xanthium fruit traditional Chinese medicine formula particles to obtain the content of the carboxyl atractyloside or the content of the chlorogenic acid.
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