CN111426648B - Method and system for determining similarity of infrared spectrogram - Google Patents
Method and system for determining similarity of infrared spectrogram Download PDFInfo
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Abstract
The invention relates to a method and a system for determining similarity of infrared spectrograms. The method comprises the following steps: acquiring an infrared spectrogram of the optimized standard sample without a background; acquiring an infrared spectrogram of a sample to be detected; determining a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample; acquiring the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected; calculating a difference minimum value according to the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected; calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor and the minimum difference value; calculating the absolute length of the infrared spectrogram of the sample to be detected according to the absolute difference and the infrared spectrogram vector of the sample to be detected; and determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample according to the absolute difference and the absolute length. The invention can quickly and accurately identify substances.
Description
Technical Field
The invention relates to the field of similarity determination of infrared spectrograms, in particular to a method and a system for determining the similarity of the infrared spectrograms.
Background
The existing similarity calculation methods mainly include an included angle cosine method and a correlation coefficient method. Cosine distance, also called cosine similarity, is a measure of the magnitude of the difference between two individuals using the cosine value of the angle between two vectors in a vector space. A vector, is a directional line segment in a multidimensional space, and two vectors are similar if their directions are consistent, i.e., the included angle is close to zero. And the cosine law is used for calculating the included angle of the vectors to determine whether the directions of the two vectors are consistent. The cosine law describes the relationship between any included angle and three sides in a triangle. Given three sides of a triangle, the angles of the corners of the triangle can be found using the cosine theorem. The cosine distance is more in direction difference, but is insensitive to absolute numerical value, and more in similarity and difference used for grading content to distinguish interests.
Disclosure of Invention
The invention aims to provide a method and a system for determining similarity of infrared spectrograms, which can quickly and accurately identify substances.
In order to achieve the purpose, the invention provides the following scheme:
a method for determining similarity of infrared spectrograms comprises the following steps:
acquiring an infrared spectrogram of the optimized standard sample without a background;
acquiring an infrared spectrogram of a sample to be detected;
determining a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample;
acquiring the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
calculating a difference minimum value according to the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor and the minimum difference value;
calculating the absolute length of the infrared spectrogram of the sample to be detected according to the absolute difference and the infrared spectrogram vector of the sample to be detected;
and determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample according to the absolute difference and the absolute length.
Optionally, the obtaining of the optimized background-free infrared spectrogram of the standard sample specifically includes:
acquiring an infrared spectrogram of a background by using a Fourier infrared spectrometer;
collecting an infrared spectrogram of a standard sample by using a Fourier infrared spectrometer;
and deducting the background of the infrared spectrogram of the standard sample to obtain the infrared spectrogram of the standard sample without the background.
Optionally, the optimizing the infrared spectrogram of the standard sample to obtain the optimized infrared spectrogram of the standard sample specifically includes:
and performing baseline correction processing on the infrared spectrogram of the standard sample to obtain the optimized infrared spectrogram of the standard sample.
Optionally, the calculating a difference minimum value according to the minimum value of the vector in the standard sample ir spectrogram database and the minimum value of the sample ir spectrogram vector to be detected specifically includes:
adopting a formula d according to the minimum value of the vector in the standard sample infrared spectrogram database, the minimum value of the to-be-detected sample infrared spectrogram vector and the scale factor min ＝y min –Zx min Calculating a difference minimum value;
wherein Z is a scale factor, y min Is the minimum value, x, of the infrared spectrogram vector of the sample to be measured min Is the minimum value of the vector in the infrared spectrogram database of the standard sample, d min Is the difference minimum.
Optionally, the calculating an absolute difference between the infrared spectrum of the standard sample and the infrared spectrum of the sample to be detected according to the infrared spectrum vector of the standard sample, the infrared spectrum vector of the sample to be detected, the scaling factor, and the minimum difference value specifically includes:
according to the infrared spectrum direction of the standard sampleThe quantity, the infrared spectrogram vector of the sample to be detected, the scale factor and the difference minimum value adopt a formula D = | y 1 –Zx 1 -d min |+|y 2 –Zx 2 -d min |+…+|y n –Zx n -d min Calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected;
wherein D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, Z is a scale factor, D min Is the differential minimum, x 1 、x 2 、...、x n Is a vector of infrared spectrum of the standard sample, y 1 、y 2 、...、y n And obtaining the vector of the infrared spectrogram of the sample to be detected.
Optionally, the calculating, according to the absolute difference and the infrared spectrogram vector of the sample to be detected, an absolute length of the infrared spectrogram of the sample to be detected specifically includes:
adopting a formula S = | y according to the absolute difference and the infrared spectrogram vector of the sample to be detected 1 -y min |+|y 2 -y min |+…+|y n -y min Calculating the absolute length of the infrared spectrogram of the sample to be detected;
wherein S is the absolute length of the infrared spectrogram of the sample to be detected, y 1 、y 2 、...、y n Is an infrared spectrogram vector, y, of a sample to be measured min Is the minimum value of the vector of the infrared spectrogram of the sample to be detected.
Optionally, the determining, according to the absolute difference and the absolute length, a similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample includes:
determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample by adopting a formula M =100-100 × D/S according to the absolute difference and the absolute length;
wherein M is the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, and S is the absolute length of the infrared spectrogram of the sample to be detected.
An infrared spectrogram similarity determination system comprising:
the standard sample infrared spectrogram acquisition module is used for acquiring an optimized standard sample infrared spectrogram without a background;
the to-be-detected sample infrared spectrogram acquisition module is used for acquiring an infrared spectrogram of a to-be-detected sample;
the scale factor determination module is used for determining a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample;
the vector minimum value acquisition module is used for acquiring the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
the difference minimum value determining module is used for calculating a difference minimum value according to the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
the absolute difference determining module is used for calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor and the minimum difference value;
the absolute length determining module is used for calculating the absolute length of the infrared spectrogram of the sample to be detected according to the absolute difference and the infrared spectrogram vector of the sample to be detected;
and the similarity determining module is used for determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample according to the absolute difference and the absolute length.
Optionally, the difference minimum determining module specifically includes:
a difference minimum value determining unit for adopting a formula d according to the minimum value of the vector in the standard sample infrared spectrogram database, the minimum value of the to-be-detected sample infrared spectrogram vector and the scale factor min ＝y min –Zx min Calculating a difference minimum value;
wherein Z is a scale factor, y min Is the minimum value, x, of the infrared spectrogram vector of the sample to be detected min Is the minimum value of the vector in the infrared spectrogram database of the standard sample, d min Is the difference minimum.
Optionally, the absolute difference determining module specifically includes:
an absolute difference determining unit for adopting a formula D = | y according to the standard sample infrared spectrogram vector, the to-be-detected sample infrared spectrogram vector, the scale factor and the difference minimum value 1 –Zx 1 -d min |+|y 2 –Zx 2 -d min |+…+|y n –Zx n -d min Calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected;
wherein D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, Z is a scale factor, D min Is a difference minimum value, x 1 、x 2 、...、x n Is a vector of infrared spectrum of the standard sample, y 1 、y 2 、...、y n And obtaining the vector of the infrared spectrogram of the sample to be detected.
Optionally, the absolute length determining module specifically includes:
an absolute length determining unit for adopting a formula S = | y according to the absolute difference and the infrared spectrogram vector of the sample to be detected 1 -y min |+|y 2 -y min |+…+|y n -y min Calculating the absolute length of the infrared spectrogram of the sample to be detected;
wherein S is the absolute length of the infrared spectrogram of the sample to be detected, y 1 、y 2 、...、y n Is an infrared spectrogram vector, y, of a sample to be measured min Is the minimum value of the vector of the infrared spectrogram of the sample to be detected.
According to the specific embodiment provided by the invention, the invention discloses the following technical effects:
1. the invention adopts an infrared spectrogram analysis comparison similarity calculation method of an absolute difference method, and can achieve the aim of quickly and accurately identifying substances.
2. The absolute difference method provided by the invention has the advantages of discrimination, high accuracy and reliable data.
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In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings required in the embodiments 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 it is obvious for those skilled in the art that other drawings can be obtained according to these drawings without creative efforts.
FIG. 1 is a flow chart of a method for determining similarity of infrared spectra according to the present invention;
FIG. 2 is a diagram of a system for determining similarity of infrared spectra according to the present invention;
FIG. 3 is an infrared spectrum of a standard sample according to the method for determining similarity of infrared spectra of the present invention.
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.
The invention aims to provide a method and a system for determining similarity of infrared spectrograms, which can quickly and accurately identify substances.
In order to make the aforementioned objects, features and advantages of the present invention comprehensible, embodiments accompanied with figures are described in further detail below.
FIG. 1 is a flow chart of the method for determining similarity of infrared spectrograms of the present invention. As shown in fig. 1, a method for determining similarity of infrared spectrogram includes:
step 101: acquiring an infrared spectrogram of the optimized standard sample without the background, which specifically comprises the following steps:
and acquiring an infrared spectrum of the background by using a Fourier infrared spectrometer.
And acquiring an infrared spectrogram of the standard sample by using a Fourier infrared spectrometer.
And deducting the background of the infrared spectrogram of the standard sample to obtain the infrared spectrogram of the standard sample without the background.
And performing baseline correction processing on the infrared spectrogram of the standard sample to obtain the optimized infrared spectrogram of the standard sample.
Step 102: and acquiring an infrared spectrogram of the sample to be detected.
Step 103: determining a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample:
introducing a scale factor Z, and establishing a relation between the infrared spectrogram vector of the standard sample and the infrared spectrogram vector of the sample to be detected;
z is a scale factor;
A 1 -a standard sample;
A 2 -a sample to be tested;
S reference peak -the peak least affected by the test interference is used as reference peak;
S peak to be selected And the position of the peak to be selected is selected according to different substances.
Step 104: and acquiring the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected.
Step 105: calculating a difference minimum value according to the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected, and specifically comprising the following steps:
adopting a formula d according to the minimum value of the vector in the standard sample infrared spectrogram database, the minimum value of the to-be-detected sample infrared spectrogram vector and the scale factor min ＝y min –Zx min And calculating a difference minimum value.
Wherein Z is a scale factor, y min Is the minimum value, x, of the infrared spectrogram vector of the sample to be measured min Is infrared of a standard sampleMinimum value of vector in spectrogram database, d min Is the difference minimum.
Step 106: calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor and the minimum difference value, and specifically comprising:
adopting a formula D = | y according to the standard sample infrared spectrogram vector, the to-be-detected sample infrared spectrogram vector, the scale factor and the difference minimum value 1 –Zx 1 -d min |+|y 2 –Zx 2 -d min |+…+|y n –Zx n -d min And calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected.
Wherein D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, Z is a scale factor, D min Is a difference minimum value, x 1 、x 2 、...、x n Is a vector of infrared spectrum of the standard sample, y 1 、y 2 、...、y n And obtaining the vector of the infrared spectrogram of the sample to be detected.
Step 107: calculating the absolute length of the infrared spectrogram of the sample to be detected according to the absolute difference and the infrared spectrogram vector of the sample to be detected, and specifically comprising the following steps:
adopting a formula S = | y according to the absolute difference and the infrared spectrogram vector of the sample to be detected 1 -y min |+|y 2 -y min |+…+|y n -y min And l, calculating the absolute length of the infrared spectrogram of the sample to be detected.
Wherein S is the absolute length of the infrared spectrogram of the sample to be detected, y 1 、y 2 、...、y n As the vector of the infrared spectrum of the sample to be measured, y min Is the minimum value of the infrared spectrogram vector of the sample to be detected.
Step 108: according to the absolute difference and the absolute length, determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, which specifically comprises the following steps:
and determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample by adopting a formula M =100-100 xD/S according to the absolute difference and the absolute length.
Wherein M is the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, and S is the absolute length of the infrared spectrogram of the sample to be detected.
The invention also provides an infrared spectrogram similarity determining system corresponding to the infrared spectrogram similarity determining method. FIG. 2 is a diagram of a system for determining similarity of infrared spectra according to the present invention. As shown in fig. 2, an infrared spectrogram similarity determination system includes:
and the standard sample infrared spectrogram acquiring module 201 is used for acquiring the optimized standard sample infrared spectrogram without the background.
And the to-be-detected sample infrared spectrogram obtaining module 202 is used for obtaining the to-be-detected sample infrared spectrogram.
And the scale factor determining module 203 is used for determining a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample.
A vector minimum value obtaining module 204, configured to obtain a minimum value of the infrared spectrogram vector of the standard sample and a minimum value of the infrared spectrogram vector of the sample to be detected.
And the difference minimum value determining module 205 is configured to calculate a difference minimum value according to the minimum value of the infrared spectrum vector of the standard sample and the minimum value of the infrared spectrum vector of the sample to be detected.
An absolute difference determining module 206, configured to calculate an absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor, and the minimum difference value.
And an absolute length determining module 207, configured to calculate an absolute length of the ir spectrum of the sample to be detected according to the absolute difference and the ir spectrum vector of the sample to be detected.
And a similarity determining module 208, configured to determine a similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample according to the absolute difference and the absolute length.
Example 1:
1. a Fourier infrared spectrometer is adopted, and the spectral scanning range is set to be 400cm -1 ～4000cm -1 And the number of scanning times is 32. And acquiring an infrared spectrogram of the standard sample, deducting the background, performing baseline correction pretreatment on the spectrogram to obtain an optimized infrared spectrogram, and establishing a standard sample database according to the optimized infrared spectrogram, wherein the standard sample database is shown in fig. 3. FIG. 3 is an infrared spectrum of a standard sample according to the method for determining similarity of infrared spectra of the present invention.
2. The similarity values of the unknown samples and the standard samples are determined by using different unknown samples with the 1# sample as the standard sample, and the results are shown in table 1:
TABLE 1 high sensitivity full-band, half-band and optimization algorithm comparison
The embodiments in the present description are described in a progressive manner, each embodiment focuses on differences from other embodiments, and the same and similar parts among the embodiments are referred to each other. For the system disclosed by the embodiment, the description is relatively simple because the system corresponds to the method disclosed by the embodiment, and the relevant points can be referred to the description of the method part.
The principle and the embodiment of the present invention are explained by applying specific examples, and the above description of the embodiments is only used to help understanding the method and the core idea of the present invention; meanwhile, for a person skilled in the art, according to the idea of the present invention, the specific embodiments and the application range may be changed. In view of the above, the present disclosure should not be construed as limiting the invention.
Claims (9)
1. A method for determining similarity of infrared spectrograms is characterized by comprising the following steps:
acquiring an infrared spectrogram of the optimized standard sample without a background;
acquiring an infrared spectrogram of a sample to be detected;
determining a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, and specifically comprising the following steps:
acquiring the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
calculating a difference minimum value according to the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor and the minimum difference value;
calculating the absolute length of the infrared spectrogram of the sample to be detected according to the absolute difference and the infrared spectrogram vector of the sample to be detected;
according to the absolute difference and the absolute length, determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, which specifically comprises the following steps:
determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample by adopting a formula M =100-100 × D/S according to the absolute difference and the absolute length;
wherein M is the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, and S is the absolute length of the infrared spectrogram of the sample to be detected.
2. The method for determining similarity of infrared spectrograms according to claim 1, wherein the obtaining of the optimized background-free infrared spectrogram of the standard sample specifically comprises:
acquiring an infrared spectrogram of a background by using a Fourier infrared spectrometer;
collecting an infrared spectrogram of a standard sample by using a Fourier infrared spectrometer;
deducting the background of the infrared spectrogram of the standard sample to obtain the infrared spectrogram of the standard sample without the background;
and performing baseline correction processing on the infrared spectrogram of the standard sample to obtain the optimized infrared spectrogram of the standard sample.
3. The method for determining similarity of ir spectra according to claim 1, wherein the calculating the difference minimum value according to the minimum value of the vector in the database of ir spectra of the standard sample and the minimum value of the vector of ir spectra of the sample to be measured specifically comprises:
adopting a formula d according to the minimum value of the vector in the standard sample infrared spectrogram database, the minimum value of the to-be-detected sample infrared spectrogram vector and the scale factor min ＝y min –Zx min Calculating a difference minimum value;
wherein Z is a scale factor, y min Is the minimum value, x, of the infrared spectrogram vector of the sample to be measured min Is the minimum value of the vector in the infrared spectrogram database of the standard sample, d min Is the difference minimum.
4. The method for determining similarity of ir spectrum according to claim 1, wherein said calculating the absolute difference between the ir spectrum of standard sample and the ir spectrum of the sample to be measured according to the ir spectrum vector of standard sample, the ir spectrum vector of the sample to be measured, the scaling factor and the minimum difference value comprises:
according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected and the proportionThe factor and the difference minimum value adopt the formula D = | y 1 –Zx 1 -d min |+|y 2 –Zx 2 -d min |+…+|y n –Zx n -d min Calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected;
wherein D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, Z is a scale factor, D min Is a difference minimum value, x 1 、x 2 、...、x n As a standard sample IR spectrum vector, y 1 、y 2 、...、y n And obtaining the vector of the infrared spectrogram of the sample to be detected.
5. The method for determining similarity of ir spectra according to claim 1, wherein the calculating the absolute length of the ir spectra of the sample to be measured according to the absolute difference and the ir spectra vector of the sample to be measured specifically comprises:
adopting a formula S = | y according to the absolute difference and the infrared spectrogram vector of the sample to be detected 1 -y min |+|y 2 -y min |+…+|y n -y min Calculating the absolute length of the infrared spectrogram of the sample to be detected;
wherein S is the absolute length of the infrared spectrogram of the sample to be detected, y 1 、y 2 、...、y n As the vector of the infrared spectrum of the sample to be measured, y min Is the minimum value of the infrared spectrogram vector of the sample to be detected.
6. An infrared spectrogram similarity determination system, comprising:
the standard sample infrared spectrogram acquisition module is used for acquiring an optimized standard sample infrared spectrogram without a background;
the device comprises a to-be-detected sample infrared spectrogram acquisition module, a to-be-detected sample infrared spectrogram acquisition module and a to-be-detected sample infrared spectrogram acquisition module, wherein the to-be-detected sample infrared spectrogram acquisition module is used for acquiring an infrared spectrogram of a to-be-detected sample;
a scale factor determination module, configured to determine a scale factor according to the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample, and specifically includes:
the vector minimum value acquisition module is used for acquiring the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
the difference minimum value determining module is used for calculating a difference minimum value according to the minimum value of the infrared spectrogram vector of the standard sample and the minimum value of the infrared spectrogram vector of the sample to be detected;
the absolute difference determining module is used for calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected according to the infrared spectrogram vector of the standard sample, the infrared spectrogram vector of the sample to be detected, the scale factor and the minimum difference value;
the absolute length determining module is used for calculating the absolute length of the infrared spectrogram of the sample to be detected according to the absolute difference and the infrared spectrogram vector of the sample to be detected;
a similarity determination module, configured to determine a similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample according to the absolute difference and the absolute length, and specifically includes:
and determining the similarity between the infrared spectrogram of the sample to be detected and the infrared spectrogram of the standard sample by adopting a formula M =100-100 × D/S according to the absolute difference and the absolute length.
7. The infrared spectrogram similarity determination system according to claim 6, wherein said difference minimum determination module comprises:
a difference minimum value determining unit for determining the infrared ray of the sample to be measured according to the minimum value of the vector in the standard sample infrared spectrogram databaseThe minimum value of the spectrogram vector and the scale factor adopt a formula d min ＝y min –Zx min Calculating a difference minimum value;
wherein Z is a scale factor, y min Is the minimum value, x, of the infrared spectrogram vector of the sample to be detected min Is the minimum value of the vector in the infrared spectrogram database of the standard sample, d min Is the difference minimum.
8. The system for determining similarity of infrared spectrograms according to claim 6, wherein said absolute difference determining module specifically comprises:
an absolute difference determining unit for adopting a formula D = | y according to the standard sample infrared spectrogram vector, the to-be-detected sample infrared spectrogram vector, the scale factor and the difference minimum value 1 –Zx 1 -d min |+|y 2 –Zx 2 -d min |+…+|y n –Zx n -d min Calculating the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected;
wherein D is the absolute difference between the infrared spectrogram of the standard sample and the infrared spectrogram of the sample to be detected, Z is a scale factor, D min Is a difference minimum value, x 1 、x 2 、...、x n Is a vector of infrared spectrum of the standard sample, y 1 、y 2 、...、y n And obtaining the vector of the infrared spectrogram of the sample to be detected.
9. The system for determining similarity of infrared spectrograms according to claim 6, wherein said absolute length determining module specifically comprises:
an absolute length determining unit for adopting a formula S = | y according to the absolute difference and the infrared spectrogram vector of the sample to be detected 1 -y min |+|y 2 -y min |+…+|y n -y min Calculating the absolute length of the infrared spectrogram of the sample to be detected;
wherein S is the absolute length of the infrared spectrogram of the sample to be detected, y 1 、y 2 、...、y n To be testedSample IR spectrum vector, y min Is the minimum value of the infrared spectrogram vector of the sample to be detected.
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