阅读说明：本技术 一种中药多糖二维红外光谱鉴别预测模型及其构建方法和应用 (Traditional Chinese medicine polysaccharide two-dimensional infrared spectrum identification prediction model and construction method and application thereof ) 是由 夏永刚 梁军 吕艳丽 匡海学 于 2019-10-17 设计创作，主要内容包括：本发明公开了中药多糖二维红外光谱鉴别预测模型及其构建方法和应用,该构建方法采用自身样品来源为外界干扰或单一特征温度为外界干扰,建立参考红外光谱；采用衰减全反射傅里叶变换二维红外相关光谱,采集所有原始和参考红外光谱；获取二维红外相关谱,建立以特征峰峰位和强度为指标的特征红外数据阵并结合多元统计学分析,通过训练集样本分析建立中药多糖提取物的衰减全反射傅里叶变换二维红外相关光谱鉴别预测模型,实现了中药多糖快速、直观的鉴别和质量评价。本发明能够以高通量式建立所有样品二维红外相关光谱,避免了以梯度升温式的温度干扰以及通过溴化钾压片等方式,建立二维红外光谱繁琐的局面。(The invention discloses a traditional Chinese medicine polysaccharide two-dimensional infrared spectrum identification prediction model and a construction method and application thereof, wherein the construction method adopts a self sample source as external interference or a single characteristic temperature as external interference to establish a reference infrared spectrum; adopting an attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum to collect all original and reference infrared spectrums; the method comprises the steps of obtaining a two-dimensional infrared correlation spectrum, establishing a characteristic infrared data array taking characteristic peak positions and intensities as indexes, combining multivariate statistical analysis, and establishing an attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum identification prediction model of the traditional Chinese medicine polysaccharide extract through training set sample analysis, so that quick and intuitive identification and quality evaluation of the traditional Chinese medicine polysaccharide are realized. The invention can establish two-dimensional infrared related spectra of all samples in a high-throughput manner, and avoids the situation that the establishment of two-dimensional infrared spectra is complicated in a gradient heating type temperature interference manner, a potassium bromide tabletting manner and the like.)

1. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the traditional Chinese medicine polysaccharide extract is characterized by comprising the following construction methods:

(1) collecting one-dimensional infrared spectrum of the traditional Chinese medicine polysaccharide extract and performing spectrogram processing by adopting an attenuated total reflection Fourier transform infrared spectrum method at a constant attenuated total reflection temperature;

(2) acquiring a reference attenuated total reflection Fourier transform infrared average infrared spectrum of the polysaccharide extract of the traditional Chinese medicinal materials;

(3) drawing a one-dimensional infrared spectrum vs reference attenuated total reflection Fourier transform infrared average infrared spectrum to obtain a two-dimensional related infrared spectrum;

(4) establishing a two-dimensional correlation infrared data array by taking the peak position and the intensity of each two-dimensional correlation infrared spectrogram as identification characteristic peaks;

(5) a multivariate statistical discriminant analysis method is adopted, and a two-dimensional infrared correlation spectrum identification and prediction model of the attenuated total reflection Fourier transform of the traditional Chinese medicine polysaccharide extract is established through sample analysis of a training set.

2. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the polysaccharide extract of the traditional Chinese medicine according to claim 1, wherein the traditional Chinese medicine comprises Chinese medicinal materials of Schisandra or Panax.

3. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the polysaccharide extract of the Chinese traditional medicine according to claim 1, wherein the constant attenuated total reflection temperature in the step (1) is 30 ℃.

4. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the polysaccharide extract of the traditional Chinese medicine according to claim 1, wherein the spectrogram processing mode in the step (1) comprises the following steps: automatic baseline correction, 13 point smoothing and ordinate normalization.

5. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the polysaccharide extract of the traditional Chinese medicine according to claim 1, wherein the method for establishing the reference attenuated total reflection Fourier transform infrared average infrared spectrum of the polysaccharide of the traditional Chinese medicine comprises the following steps: and normalizing the one-dimensional infrared spectrums of all the traditional Chinese medicine polysaccharides from the same source in the training set, and performing spectrum operation to obtain an average spectrum as a reference attenuated total reflection Fourier transform infrared average infrared spectrum converted by a two-dimensional spectrum.

6. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the polysaccharide extract of the traditional Chinese medicine according to claim 1, wherein the method for establishing the reference attenuated total reflection Fourier transform infrared average infrared spectrum of the polysaccharide extract of the traditional Chinese medicine comprises the following steps: respectively taking a sample from polysaccharide extracts of traditional Chinese medicinal materials belonging to different species, and collecting a one-dimensional infrared spectrum of the polysaccharide extract by an attenuated total reflection gradient heating Fourier transform infrared spectrum method and performing spectrum processing to obtain an average spectrum; and establishing a series of two-dimensional infrared spectrums at different temperatures by taking the average spectrum as a reference spectrum, finding the most obviously changed temperature in the series of two-dimensional infrared spectrums, and taking the one-dimensional spectrum at the temperature as the optimal reference attenuated total reflection Fourier transform infrared average infrared spectrum converted by the two-dimensional spectrum.

7. The attenuated total reflectance fourier transform two-dimensional infrared correlation spectroscopy discrimination prediction model of claim 6, wherein the attenuated total reflectance gradient temperature rise is from 30 ℃ to 110 ℃; wherein the temperature at which the Schizandra polysaccharide or the Panax polysaccharide changes most significantly is 80 ℃ or 85 ℃ respectively.

8. The attenuated total reflection fourier transform two-dimensional infrared correlation spectroscopy discrimination prediction model of claim 6, wherein the spectrogram processing means comprises: automatic baseline correction, 13 point smoothing and ordinate normalization.

9. The model for identifying and predicting the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum of the polysaccharide extract of the Chinese traditional medicine according to claim 1, wherein the multivariate statistical discriminant analysis method in the step (5) comprises any one or more of an orthogonal partial least squares method, a linear discriminant analysis method or a partial least squares method.

10. The use of the attenuated total reflection fourier transform two-dimensional infrared correlation spectroscopy discrimination prediction model of the traditional Chinese medicine polysaccharide extract of any one of claims 1 to 9 for discriminating traditional Chinese medicine polysaccharides; preferably, the traditional Chinese medicine comprises Chinese medicinal materials of Schisandra or Panax.

Technical Field

The invention relates to the identification of traditional Chinese medicine polysaccharide, in particular to an identification prediction model of traditional Chinese medicine polysaccharide extract and a construction method and application thereof, belonging to the field of identification of traditional Chinese medicine polysaccharide.

Background

The attenuated total reflection Fourier transform infrared spectroscopy is a common structural analysis technology and has the characteristics of high sensitivity, strong characteristics, capability of realizing rapid nondestructive detection and the like. In recent years, the development of two-dimensional correlation infrared spectroscopy technology makes the resolution of infrared spectroscopy and the recognition capability of spectrogram have new breakthroughs, and the technology becomes an effective means for the rapid identification and quality evaluation of traditional Chinese medicines, but is not applied to the field of identification and quality evaluation of traditional Chinese medicine polysaccharide extracts.

Disclosure of Invention

The invention aims to provide a two-dimensional infrared spectrum identification and prediction model of a traditional Chinese medicine polysaccharide extract;

the second purpose of the invention is to provide a construction method of a two-dimensional infrared spectrum identification prediction model of the traditional Chinese medicine polysaccharide extract;

the third purpose of the invention is to apply the established two-dimensional infrared spectrum identification prediction model of the traditional Chinese medicine polysaccharide extract to the identification of the traditional Chinese medicine polysaccharide.

In order to achieve the purpose, the invention is realized by the following technical scheme:

the invention firstly provides an attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum identification prediction model of a traditional Chinese medicine polysaccharide extract, and the construction method comprises the following steps:

(1) collecting one-dimensional infrared spectrum of the traditional Chinese medicine polysaccharide extract and performing spectrogram processing by adopting an attenuated total reflection Fourier transform infrared spectrum method at a constant attenuated total reflection temperature;

(2) acquiring a reference attenuated total reflection Fourier transform infrared average infrared spectrum of the polysaccharide extract of the traditional Chinese medicinal materials;

(3) drawing a one-dimensional infrared spectrum VS reference attenuated total reflection Fourier transform infrared average infrared spectrum to obtain a two-dimensional related infrared spectrum;

(4) establishing a two-dimensional correlation infrared data array by taking the peak position and the intensity of each two-dimensional correlation infrared spectrogram as identification characteristic peaks;

(5) a multivariate statistical discriminant analysis method is adopted, and a two-dimensional infrared correlation spectrum identification and prediction model of the attenuated total reflection Fourier transform of the traditional Chinese medicine polysaccharide extract is established through sample analysis of a training set.

As a further improvement of the invention, the traditional Chinese medicine comprises Chinese medicinal materials of Schisandra or Panax.

As a further development of the invention, the constant attenuated total reflection temperature in step (1) is 30 ℃.

As a further improvement of the invention, the spectrogram processing mode in the step (1) comprises the following steps: automatic baseline correction, 13 point smoothing and ordinate normalization.

As a further innovation of the invention, one of the methods for establishing the reference attenuated total reflection Fourier transform infrared average infrared spectrum of the traditional Chinese medicine polysaccharide comprises the following steps: and normalizing the one-dimensional infrared spectrums of all the traditional Chinese medicine polysaccharides from the same source in the training set, and performing spectrum operation to obtain an average spectrum as a reference attenuated total reflection Fourier transform infrared average infrared spectrum converted by a two-dimensional spectrum.

As a further improvement and innovation of the invention, the second method for establishing the reference attenuated total reflection Fourier transform infrared average infrared spectrum of the traditional Chinese medicine polysaccharide extract comprises the following steps: respectively taking a sample from polysaccharide extracts of traditional Chinese medicinal materials belonging to different species, and collecting a one-dimensional infrared spectrum of the polysaccharide extract by an attenuated total reflection gradient heating Fourier transform infrared spectrum method and performing spectrum processing to obtain an average spectrum; and establishing a series of two-dimensional infrared spectrums at different temperatures by taking the average spectrum as a reference spectrum, finding the most obvious temperature change in the series of two-dimensional infrared spectrums, and taking the one-dimensional spectrum at the temperature as the optimal reference infrared spectrum for converting the two-dimensional spectrum.

As a further improvement of the invention, the gradient temperature rise of the attenuated total reflection of the second method for establishing the reference attenuated total reflection Fourier transform infrared average infrared spectrum is from 30 ℃ to 110 ℃; the temperature at which the Schizandra polysaccharide or the Panax polysaccharide changes most obviously is 80 ℃ or 85 ℃ respectively.

As a further improvement of the invention, the second spectrogram processing mode of the reference attenuated total reflection Fourier transform infrared average infrared spectrogram establishing method comprises the following steps: automatic baseline correction, 13 point smoothing and ordinate normalization.

As a further improvement of the invention, the multivariate statistical discriminant analysis method in the step (5) comprises any one or more of an orthogonal partial least squares method, a linear discriminant analysis method or a partial least squares method.

The invention further protects the application of the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum identification prediction model in identifying the polysaccharide of the traditional Chinese medicinal materials; preferably, the traditional Chinese medicine comprises Chinese medicinal materials of Schisandra or Panax.

The invention has the following beneficial effects:

the invention adopts the attenuated total reflection Fourier transform infrared spectrum technology, collects the one-dimensional infrared spectrum of the traditional Chinese medicine polysaccharide by taking the sample source (different producing areas and different batches) as external interference or adopting another characteristic attenuated total reflection interference temperature, and marks the acquired one-dimensional infrared spectrum as a reference infrared spectrum converted by a two-dimensional spectrum, so that the two-dimensional infrared related spectrum of all samples can be established in a high-flux manner, and the complicated situation of establishing the two-dimensional infrared spectrum by the temperature interference of a gradient heating manner is avoided; compared with potassium bromide tabletting, the construction method is quicker, simpler and more convenient.

Drawings

In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below, and it is obvious that the drawings in the following description are only some embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to these drawings without creative efforts.

FIG. 1 is a flow chart of the method for establishing the attenuated total reflection Fourier transform two-dimensional infrared correlation spectrum identification prediction model of polysaccharide extract of Chinese medicinal materials and the use thereof;

FIG. 2 is a two-dimensional infrared synchronous correlation spectrum of Kadsura longepedunculata, based on the external disturbance of its own sample source;

FIG. 3 is a two-dimensional infrared synchronous correlation spectrum of Schisandra chinensis based on its own sample source as an external disturbance;

FIG. 4 is a scores graph of Schisandra polysaccharide orthogonal partial least squares discriminant analysis based on the external disturbance of the own sample source; wherein 1, the kadsura longepedunculata is extracted from the Chinese magnoliavine; 2, schisandra chinensis;

FIG. 5 is a predicted scores graph of Schisandra polysaccharide orthogonal partial least squares discriminant analysis based on the external disturbance of the own sample source; wherein 1, the kadsura longepedunculata is extracted from the Chinese magnoliavine; 2, schisandra chinensis; ps1 fructus Schisandrae Sphenantherae; ps2, radix Schisandrae Bicoloris;

FIG. 6 is a 80 ℃ two-dimensional infrared synchronous correlation spectrum of Kadsura longepedunculata fruit based on a single characteristic temperature as an external disturbance;

FIG. 7 is a 80 ℃ two-dimensional infrared synchronous correlation spectrum of Schisandra chinensis based on a single characteristic temperature as an external disturbance;

FIG. 8 is a scores graph of Schisandra polysaccharide orthogonal partial least squares discriminant analysis based on a single characteristic temperature as an external perturbation; wherein 1, the kadsura longepedunculata is extracted from the Chinese magnoliavine; 2, schisandra chinensis;

FIG. 9 is a predicted scores graph of Schisandra polysaccharide orthogonal partial least squares discriminant analysis based on a single characteristic temperature as an external perturbation; wherein 1, the kadsura longepedunculata is extracted from the Chinese magnoliavine; 2, schisandra chinensis ps1: fructus Schisandrae Sphenantherae; ps2: fructus Schisandrae Bicoloris.

Detailed Description

The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.