CN109580413A - A kind of infrared spectrum analysis of binary mixture and its application - Google Patents
A kind of infrared spectrum analysis of binary mixture and its application Download PDFInfo
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- 239000000203 mixture Substances 0.000 title claims abstract description 64
- 238000004458 analytical method Methods 0.000 title claims abstract description 30
- 238000002329 infrared spectrum Methods 0.000 title claims abstract description 10
- 239000000126 substance Substances 0.000 claims abstract description 131
- 238000004566 IR spectroscopy Methods 0.000 claims abstract description 103
- 238000001228 spectrum Methods 0.000 claims abstract description 93
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 claims abstract description 72
- 238000000034 method Methods 0.000 claims abstract description 57
- 239000011159 matrix material Substances 0.000 claims abstract description 43
- 239000000463 material Substances 0.000 claims description 21
- 230000008569 process Effects 0.000 claims description 15
- 238000010521 absorption reaction Methods 0.000 claims description 14
- 238000012545 processing Methods 0.000 claims description 10
- 230000009466 transformation Effects 0.000 claims description 9
- 238000012790 confirmation Methods 0.000 claims description 6
- 238000010438 heat treatment Methods 0.000 claims description 3
- 230000003595 spectral effect Effects 0.000 claims description 3
- 230000017105 transposition Effects 0.000 claims description 3
- 230000008033 biological extinction Effects 0.000 claims 1
- 238000001514 detection method Methods 0.000 abstract description 6
- 238000012360 testing method Methods 0.000 abstract description 5
- 238000001035 drying Methods 0.000 abstract 1
- KFZMGEQAYNKOFK-UHFFFAOYSA-N Isopropanol Chemical compound CC(C)O KFZMGEQAYNKOFK-UHFFFAOYSA-N 0.000 description 32
- 238000002835 absorbance Methods 0.000 description 6
- IJGRMHOSHXDMSA-UHFFFAOYSA-N Atomic nitrogen Chemical compound N#N IJGRMHOSHXDMSA-UHFFFAOYSA-N 0.000 description 4
- 239000007789 gas Substances 0.000 description 4
- 238000000926 separation method Methods 0.000 description 4
- QXDMQSPYEZFLGF-UHFFFAOYSA-L calcium oxalate Chemical compound [Ca+2].[O-]C(=O)C([O-])=O QXDMQSPYEZFLGF-UHFFFAOYSA-L 0.000 description 3
- 238000010586 diagram Methods 0.000 description 3
- 239000005416 organic matter Substances 0.000 description 3
- 238000001157 Fourier transform infrared spectrum Methods 0.000 description 2
- 238000009835 boiling Methods 0.000 description 2
- 238000002474 experimental method Methods 0.000 description 2
- 229910052757 nitrogen Inorganic materials 0.000 description 2
- 238000000746 purification Methods 0.000 description 2
- 238000000003 thermogravimetry coupled to Fourier transform infrared spectroscopy Methods 0.000 description 2
- LFQSCWFLJHTTHZ-UHFFFAOYSA-N Ethanol Chemical compound CCO LFQSCWFLJHTTHZ-UHFFFAOYSA-N 0.000 description 1
- 101001099922 Homo sapiens Retinoic acid-induced protein 1 Proteins 0.000 description 1
- 102100038470 Retinoic acid-induced protein 1 Human genes 0.000 description 1
- -1 and equally Substances 0.000 description 1
- 229910002056 binary alloy Inorganic materials 0.000 description 1
- 238000000354 decomposition reaction Methods 0.000 description 1
- 238000010828 elution Methods 0.000 description 1
- 238000001704 evaporation Methods 0.000 description 1
- 230000008020 evaporation Effects 0.000 description 1
- 125000001449 isopropyl group Chemical group [H]C([H])([H])C([H])(*)C([H])([H])[H] 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 150000002894 organic compounds Chemical class 0.000 description 1
- BDERNNFJNOPAEC-UHFFFAOYSA-N propan-1-ol Chemical compound CCCO BDERNNFJNOPAEC-UHFFFAOYSA-N 0.000 description 1
- 238000010926 purge Methods 0.000 description 1
- 238000011160 research Methods 0.000 description 1
- 239000002904 solvent Substances 0.000 description 1
- 238000010183 spectrum analysis Methods 0.000 description 1
- 238000006467 substitution reaction Methods 0.000 description 1
- 238000005979 thermal decomposition reaction Methods 0.000 description 1
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- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N5/00—Analysing materials by weighing, e.g. weighing small particles separated from a gas or liquid
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
- G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
- G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
- G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
- G01N21/35—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light
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Abstract
The invention discloses a kind of infrared spectrum analysis of binary mixture and its applications, wherein, the method first uses ftir Analysis technology to obtain binary mixture (the one-dimensional infrared spectroscopy and raw data matrix of substance m and substance n), then it is handled to obtain the asynchronous spectrum of two dimension, it is cut off at the scarce peak of system in the asynchronous spectrum of two dimension again, respectively obtains the one-dimensional infrared spectroscopy of substance m and substance n.The method can be used for the infrared resolution of hydrous matter, influence of the moisture removal to substance infrared spectroscopy be gone, particularly for the infrared resolution of water-bearing organic.The method of the invention, which does not need to be kept completely separate mixture, can carry out infrared analysis, also, not need repetition test, generally only carry out a test and the one-dimensional infrared spectroscopy of pure substance can be obtained.When the method is applied to hydrous matter, drying is not needed before detection can remove influence of the moisture to substance infrared spectroscopy.
Description
Technical field
The present invention relates to the analytical IR methods and its application of infrared spectrum analysis more particularly to binary mixture, especially
Ground is related to carrying out analytical IR method and its application of binary mixture system using ftir Analysis.
Background technique
In analytical chemistry field, extensive use is had been obtained in infrared detection, and still, the analysis of mixture is always important
One of challenge.The heterogeneity in mixture is being identified by spectrum analysis after usually mixture is separated.However, not
It is common for being kept completely separate in the analysis of complex mixture, and it is usually tediously long and dull for finding suitable separation condition.
Therefore, obtain in many cases be mixture spectrum rather than the spectrum of pure material, this result in carry out chemical identification become
It is extremely difficult.
A kind of common processing means are to improve separating capacity, optimize separation condition, but in the separation of multicomponent mixture
In the process, the work of suitable separation condition not only quite time-consuming effort is found, but also under normal conditions to used instrument
Device has certain requirement, and universality is restricted.
Another common processing means be using metrology method by the mathematics to the infrared combination data of chromatography-after
Reason, restores each substance corresponding elution curve and infrared information in chromatographic process, is the qualitative, quantitative of each component in mixture
It provides and supports.Such methods include that Multivariate Curve differentiates (Multivariate curves resolution, MCR), from mode
Curve resolution (Self-modeling curve resolution, SMCR), alternating projection (Alternating
Trilinear decomposition method) and some other technological means etc..These methods have specific system
Have well analysis as a result, but generally speaking, current Research Challenges are still fallen within to the analysis of mixture data.
In the prior art, ftir Analysis joint technology is also widely used in the thermal decomposition of various components in analysis sample
Or evaporation.But practical, there is overlapping phenomenon in the release characteristics of gas with various component, this makes it difficult to the infrared light from sample
Various components are identified in spectrum.
Therefore, the analytical IR method for needing a kind of mixed system obtains the single infrared spectroscopy of each component.
Summary of the invention
To solve the above-mentioned problems, present inventor has performed sharp studies, and it is mixed first to obtain binary using ftir Analysis technology
Closing object, (then the one-dimensional infrared spectroscopy and raw data matrix of substance m and substance n) handle it to obtain the asynchronous spectrum of two dimension, hair
Now as a result, it has been found that, the peak partially occurred in one-dimensional infrared spectrum, intensity is zero in the asynchronous spectrum of two dimension, i.e., in the asynchronous spectrum of two dimension
In there are systems to lack peak, it was found that, system is lacked and is cut off at peak in the asynchronous spectrum of two dimension, obtain the spectrum of one of pure component,
It lacks in other systems and is cut off at peak again, obtain the spectrum of another pure component, realize the infrared analysis of binary system, to complete
The present invention.
One aspect of the present invention is to provide a kind of analytical IR method of binary mixture, embody in the following areas:
(1) a kind of infrared spectrum analysis of binary mixture, wherein the described method comprises the following steps:
Step 1 detects binary mixture using ftir Analysis combined instrument, obtains the one-dimensional red of binary mixture
External spectrum and raw data matrix；
Step 2 carries out data correlation process to the raw data matrix that step 1 obtains, and obtains the two dimension of binary mixture
Asynchronous spectrum, and the one-dimensional infrared spectroscopy of binary mixture is combined to be analyzed, the system in the asynchronous spectrum of confirmation two dimension lacks peak；
Step 3, progress data are cut off at the scarce peak of system of the asynchronous spectrum of two dimension, obtain one-dimensional data, and carry out at data
Reason obtains the one-dimensional infrared spectroscopy of each substance in binary mixture；
Wherein, the system lacks peak and refers to: having in the one-dimensional infrared spectroscopy of binary mixture, at wavelength x and wavelength y
Absorption peak, but occur in the asynchronous spectrum of two dimension, at point (x, y) without intersection peak, then in the asynchronous spectrum of two dimension, it is at point (x, y)
System lacks peak.
(2) method according to above-mentioned (1), setting the binary mixture includes substance m and substance n, wherein in object
In matter m and substance n one-dimensional infrared spectroscopy independent,
Substance m contains the independent peak that at least one substance n does not have；
Substance n contains the independent peak that at least one substance m does not have.
(3) method according to above-mentioned (1) or (2), wherein in step 1, the raw data matrix such as formula (1)
It is shown:
Wherein, in formula (1), elements A (ti,λj) it is corresponding when heated between tiThe one-dimensional spectrum medium wavelength λ of lower recordjPlace
Absorbance.
(4) method according to one of above-mentioned (1) to (3), wherein the elements A (t in the raw data matrixi,
λj) as shown in formula (2):
A(ti,λj)=Cm(ti)fm(λj)+Cn(ti)fn(λj) formula (2)；
Wherein, in formula (2), m and n respectively represent substance m and substance n, C in binary mixturem(ti) and Cn(ti) point
Not Wei substance m and substance n by heating after in tiThe concentration at moment, fm(λj) and fn(λj) respectively represent the red of substance m and substance n
External spectrum function.
(5) method according to one of above-mentioned (1) to (4), wherein in step 2, the data correlation process such as formula
(3) shown in:
Ψ (x, y)=A (x)TNA (y) formula (3)；
Wherein, in formula (3):
ψ (x, y) indicates that the intensity at asynchronous spectrum midpoint (x, y) of two dimension indicates strong at this point as ψ (x, y)=0
Degree is zero, i.e., occurs at (x, y) without intersection peak in the asynchronous spectrum of two dimension；
N indicates Hilbert-Noda transformation matrix, and the transposition of T representing matrix, the Hilbert-Noda transformation matrix is such as
Shown in formula (3-1):
Wherein, in formula (3-1), NjkIndicate the element of jth row kth column in transformation matrix N.
(6) method according to one of above-mentioned (1) to (5), wherein in step 2, the system lacks peak and is at least two
It is a, it is respectively set as point ψ (xm,ym) at and point ψ (xn,yn) at, wherein
xmAnd ymIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance m, wherein xm=ymOr xm≠ym；
xnAnd ynIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance n, wherein xn=ynOr xn≠yn。
(7) method according to one of above-mentioned (1) to (6), wherein step 3 includes following sub-step:
Step 3-1, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ymOr x=xmIt cuts off, obtains one group of one-dimensional data, into
Row processing, obtains the one-dimensional infrared spectroscopy of substance n；
Step 3-2, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ynOr x=xnIt cuts off, obtains another group of one-dimensional data,
It is handled, obtains the one-dimensional infrared spectroscopy of substance m.
Another aspect of the present invention provides to be applied described in a kind of first aspect present invention, infrared point for hydrous matter
It distinguishes, influence of the moisture removal to substance infrared spectroscopy is gone, particularly for the infrared resolution of water-bearing organic.
(8) moisture removal is gone for the infrared resolution of hydrous matter according to the application of above-mentioned (1) to one of (7) the method
Influence to substance infrared spectroscopy, particularly for the infrared resolution of water-bearing organic.
(9) application according to above-mentioned (8), sets tested substance as hydrous matter p, it includes pure material p and water,
Wherein, in pure material p and water one-dimensional infrared spectroscopy independent, pure material p contains the independence that at least one water does not have
Peak, water contain the independent peak that at least one pure material p does not have.
(10) according to above-mentioned (8) or (9) described application, wherein the infrared resolution of the hydrous matter carries out as follows:
Step a, hydrous matter p is detected using ftir Analysis combined instrument, obtains one-dimensional infrared spectroscopy and original number
According to matrix；
Step b, data correlation process is carried out to the raw data matrix that step a is obtained, the two dimension for obtaining hydrous matter p is different
Step spectrum, and the one-dimensional infrared spectroscopy of hydrous matter p is combined to be analyzed, the system in the asynchronous spectrum of confirmation two dimension lacks peak；
Step c, progress data at peak are lacked in the system of the asynchronous spectrum of two dimension to cut off, obtains one-dimensional data, and carry out at data
Reason, obtains pure material p and the respective one-dimensional infrared spectroscopy of water；
Preferably, step c includes following sub-step:
Step c-1, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ypOr x=xpIt cuts off, obtains one group of one-dimensional data, into
Row processing, obtains the one-dimensional infrared spectroscopy of water；
Step c-2, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=yWaterOr x=xWaterIt cuts off, obtains an another group of dimension
According to being handled, obtain the one-dimensional infrared spectroscopy of pure material p；
Wherein, xpAnd ypIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of pure material p, wherein xp=ypOr xp≠yp；xWater
And yWaterIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of water, wherein xWater=yWaterOr xWater≠yWater。
Detailed description of the invention
(A) shows the asynchronous spectrum schematic diagram of two dimension of binary mixture in Fig. 1, the song of the asynchronous spectrum top of the two dimension and right
Line is the one-dimensional infrared spectroscopy schematic diagram of binary mixture, and (B) it is respective to show substance m and substance n in binary mixture in Fig. 1
One-dimensional infrared spectroscopy schematic diagram；
(A) shows the asynchronous spectrum of two dimension that embodiment 1 obtains in Fig. 2, and in Fig. 2 in (B), curve 2 shows CO2/CO mixture
One-dimensional infrared spectroscopy, curve 1 shows the CO that the method according to the present invention is isolated2One-dimensional infrared spectroscopy, curve 3 shows
The one-dimensional infrared spectroscopy for the CO that the method is isolated according to the present invention；
(A) shows the asynchronous spectrum of two dimension that embodiment 2 obtains in Fig. 3, in Fig. 3 in (B), curve 1 show individually to water into
The one-dimensional infrared spectroscopy of water quality standard that row detection obtains, curve 2 show the one-dimensional red of the water that the method according to the present invention is isolated
External spectrum, curve 3 show the one-dimensional infrared spectroscopy of aqueous isopropanol (water/isopropanol mixture), and curve 4 is shown according to the present invention
The one-dimensional infrared spectroscopy for the isopropanol that the method is isolated, curve 5 show the isopropyl individually detected to isopropanol
The one-dimensional infrared spectroscopy of alcohol standard；
Wherein, in figure 2 and figure 3: × (- 1) indicates that making all data points is all nonnegative number multiplied by -1.
Specific embodiment
Present invention will now be described in detail, and the features and advantages of the invention will become more with these explanations
It is clear, clear.
One aspect of the present invention provides a kind of infrared spectrum analysis of binary mixture, wherein sets the binary
Mixture includes substance m and substance n, then substance m has at least one independence relative to substance n on one-dimensional infrared spectroscopy
Peak, substance n have at least one independent peak relative to substance m on one-dimensional infrared spectroscopy, wherein the method includes following steps
It is rapid:
Step 1 detects binary mixture using ftir Analysis combined instrument, obtains the one-dimensional red of binary mixture
External spectrum and raw data matrix.
A kind of preferred embodiment according to the present invention, in step 1, shown in the raw data matrix such as formula (1):
Wherein, matrix shown in formula (1) is Dynamic IR matrix, specifically, each elements A (ti,λj) it is corresponding when heated between
tiThe one-dimensional spectrum medium wavelength λ of lower recordjThe absorbance at place.
Elements A (t in further preferred embodiment, in raw data matrixi,λj) as shown in formula (2):
A(ti,λj)=Cm(ti)fm(λj)+Cn(ti)fn(λj) formula (2).
Wherein, in formula (2), m and n respectively represent substance m and substance n, C in binary mixturem(ti) and Cn(ti) point
Not Wei substance m and substance n by heating after in tiThe concentration at moment, it can be seen that Cm(ti) and Cn(ti) respectively represent substance m and
The concentration of substance n is about time tiFunction.fm(λj) and fn(λj) respectively represent the infrared spectroscopy function of substance m and substance n.And
A is absorbance, and therefore, each element is the summation of the contribution of substance m and substance n in A.
Step 2 carries out data correlation process to the raw data matrix that step 1 obtains, and obtains the two dimension of binary mixture
Asynchronous spectrum, and the one-dimensional infrared spectroscopy of binary mixture is combined to be analyzed, the system in the asynchronous spectrum of confirmation two dimension lacks peak.
A kind of preferred embodiment according to the present invention, in step 2, shown in the data correlation process such as formula (3):
Ψ (x, y)=A (x)TNA (y) formula (3).
Specifically, the raw data matrix that step 1 obtains is handled according to formula (3), is preferable in MATLAB software
It carries out, obtains the asynchronous spectrum of two dimension of binary mixture.In formula (3), ψ (x, y) is indicated at the asynchronous spectrum midpoint (x, y) of two dimension
Intensity indicates that intensity is zero at this point, i.e., does not intersect peak at (x, y) in the asynchronous spectrum of two dimension and go out as ψ (x, y)=0
It is existing；In formula (3), N indicates Hilbert-Noda transformation matrix, the transposition of T representing matrix.Specifically, Hilbert-Noda becomes
It changes shown in matrix such as formula (3-1):
Wherein, NjkIndicate the element of jth row kth column in transformation matrix N.
A kind of preferred embodiment according to the present invention, the system lack peak and refer to: in the one-dimensional infrared of binary mixture
In spectrum, there is absorption peak at wavelength x and wavelength y, but do not intersect peak in the asynchronous spectrum of two dimension, at point (x, y) and occur, then exist
In the asynchronous spectrum of two dimension, peak is lacked for system at point (x, y).
Specifically, as shown in figure 1 (A) show substance m and substance n composition binary mixture the asynchronous spectrum of two dimension, thereon
Side and right are the one-dimensional infrared spectroscopy of binary mixture.In the one-dimensional infrared spectroscopy of mixture as can be seen that in wavelength
588cm-1And wavelength 730cm-1Attachment has absorption peak, however does not hand in nearby in the asynchronous spectrum midpoint (588,730) of two dimension
Peak is pitched to occur.Similar phenomenon appears in all regions marked with box, and in the present invention, we will be in Fig. 1 (A) at box
It is defined as system and lacks peak.
Also, works as in the infrared spectroscopy of substance m and contain lmA peak not coincided with the infrared spectroscopy of substance n is (referred to as solely
Vertical peak) when, it will appear l in the asynchronous spectrum of two dimension of mixed systemm×lmA system lacks peak, and these systems lack summit and form lm
×lmSquare matrix.Specifically, as shown in figure 1 shown in (B), it is only that there are substance m 3 substance n not have on one-dimensional infrared spectroscopy
Vertical peak then occurs 3 × 3 systems in Fig. 1 (A) and lacks peak in the asynchronous spectrum of two dimension, and these systems lack the side that summit forms 3 × 3
Battle array, specifically, as shown in Figure 1, the system lacks the transverse and longitudinal coordinate at peak as any combination of two of wavelength at 3 independent peaks；Object
The independent peak that matter n does not have on one-dimensional infrared spectroscopy with 2 substance m, then occur 2 in the asynchronous spectrum of two dimension in Fig. 1 (A) ×
2 systems lack peak, and these systems lack the square matrix that summit forms 2 × 2, and specifically, as shown in Fig. 1 (A), the system lacks peak
Transverse and longitudinal coordinate is any combination of two of wavelength at 2 independent peaks.
Analyze reason: convolution (1)~formula (3), in the asynchronous spectrum of two dimension of binary mixture:
Wherein, A is absorbance, be substance m absorbance and substance n absorbance and.In formula (4), x and y table
Show substance m in one-dimensional infrared spectroscopy at wavelength x and wavelength y with the no absorption peak of substance n, i.e. substance m in wavelength x and
There is independent peak at wavelength y.Specifically, when substance m is only at a wavelength with the absorption peaks that substance n is no, then x=y；If
Substance m is in lmWith the absorption peak that substance n is no at a wavelength, then (x, y) is lmAny combination of two of a wavelength.
When substance m has independent peak relative to substance n, in formula (4), fn(x)=0, fn(y)=0, then formula (4) becomes formula
(5):
Wherein, in formula (5), fm(x) and fmIt (y) is constant, and Hilbert-Noda transformation matrix has the property thatIt can be any given n rank vector, therefore, in formula (5),Therefore
And Ψ (x, y) ≡ 0.
Illustrate, when substance m has independent peak in one-dimensional infrared spectroscopy relative to substance n, in the asynchronous spectrum of two dimension, institute
Stating at the wavelength at independent peak, there is system to lack peak.Also, works as in the one-dimensional infrared spectroscopy of substance m and contain lmIt is a not with substance n's
When peak (the referred to as independent peak) that one-dimensional infrared spectroscopy coincides, it then will appear l in the asynchronous spectrum of two dimension of mixed systemm×lmIt is a
System lacks peak.Also there is same property for substance n, i.e., when the infrared spectroscopy of substance n has lnIt is a not infrared with substance m
When peak (the referred to as independent peak) that spectrum coincides, l will occur in the asynchronous spectrum of two dimensionn×lnA system lacks peak, these systems lack peak
It will form ln×lnThe square matrix of form.
A kind of preferred embodiment according to the present invention, in step 2, the system lack peak at least two, set respectively
It is set to point ψ (xm,ym) and point ψ (xn,yn), in which:
xmAnd ymIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance m, wherein xm=ymOr xm≠ym；
xnAnd ynIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance n, wherein xn=ynOr xn≠yn。
In the present invention, when substance m has an independent peak relative to substance n, xm=ym；When substance m is relative to substance
When n has multiple independent peaks, the asynchronous spectrum midpoint ψ (x of two dimensionm,ym) it can be any group of the peak position (or wavelength) at multiple independent peaks
It closes, i.e., at this point, xmWith ymIt can be equal or unequal.In the case of substance n is also same.
Step 3, progress data are cut off at the scarce peak of system of the asynchronous spectrum of two dimension, obtain one-dimensional data, and carry out at data
Reason obtains the one-dimensional infrared spectroscopy of each substance in binary mixture.
Wherein, the asynchronous spectrum of the two dimension, which also has the property that, sets xmAnd ymIt is independent in the one-dimensional infrared spectroscopy of substance m
The peak position at peak, then the one-dimensional infrared spectroscopy of substance n can pass through the y=y in the asynchronous spectrum of two dimensionmOr x=xmThe data that place is cut off obtain
It arrives, i.e. Ψ (x, ym) or Ψ (xm, y) be substance n one-dimensional ir data.Likewise, setting xnAnd ynIt is substance n independent
The peak position at peak, then the infrared spectroscopy of substance m can pass through the y=y in the asynchronous spectrum of two dimensionnOr x=xnThe data that place is cut off obtain,
That is Ψ (x, yn) or Ψ (xn, y) be substance m one-dimensional ir data.
Analyze reason: the y=y in the asynchronous spectrum of two dimensionmOr x=xmThe data of place's interception are Ψ (x, ym) or Ψ (xm, y), point
Not as shown in formula (6-1) and formula (6-2):
Wherein, in formula (6-1) and formula (6-2), ymAnd xmIt is the peak position at substance m independence peak, substance n is at this wavelength
Without absorption, therefore, fn(ym)=0, fn(xm)=0 item formula (6-1) and formula (6-2) can be respectively converted into formula (7-1) and formula (7-
2):
Wherein, by the fundamental property of Hilbert-Noda matrix it is found that in formula (7-1) and formula (7-2),Then formula (7-1) and formula (7-2) can be respectively converted into formula (8-1) and formula (8-2):
Wherein, in formula (8-1) and formula (8-2),It is constant relative to x,
It is constant for y, then, it is known that: fn(x)∝Ψ(x,ym) and fn(y)
∝Ψ(xm, y), illustrate, the spectrum of substance n can pass through y=y in the asynchronous spectrum of two dimensionmOr x=xmThe data that place is cut off obtain.
A kind of preferred embodiment according to the present invention, step 3 include following sub-step:
Step 3-1, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ymOr x=xmIt cuts off, obtains one group of one-dimensional data, into
Row processing, obtains the one-dimensional infrared spectroscopy of substance n；
Step 3-2, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ynOr x=xnIt cuts off, obtains another group of one-dimensional data,
It is handled, obtains the one-dimensional infrared spectroscopy of substance m.
Wherein, xmAnd ymIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance m, xmAnd ymIt can be equal or not
It is equal；xnAnd ynIt is the peak position at substance n independence peak, xnAnd ynIt can be equal or unequal.
The analysis object of the method for the invention, that is, it is necessary to meet following condition for the binary mixture: substance m relative to
Substance n has at least one independent peak on one-dimensional infrared spectroscopy, and substance n has on one-dimensional infrared spectroscopy relative to substance m
At least one independent peak.At this moment, though other peak position substance m and substance n one-dimensional infrared spectrum overlapping, can also obtain
To the one-dimensional infrared spectroscopy of substance m and substance n respectively.
Another aspect of the present invention provides a kind of application of first aspect present invention the method, for the red of hydrous matter
Outer resolution goes influence of the moisture removal to substance infrared spectroscopy, particularly for the infrared resolution of water-bearing organic.
Wherein, very big there are that can be brought to the identification of spectral peak micro-moisture even if in substance for infrared spectroscopy
Puzzlement, the infrared spectral peak of especially water is wider, is easy to make the characteristic peak of substance to be blanked and impact analysis result.Therefore, existing
In technology, need test sample to be dried water removal before carrying out infrared detection, but make in this way it is complicated for operation, and
And in many cases, even if the moisture in substance can not be completely removed by being dried.
The present invention carries out the infrared resolution of hydrous matter using first aspect the method, wherein setting tested substance
For hydrous matter p, wherein including pure material p and water, it is necessary to meet following condition by the hydrous matter p: pure material p is relative to water
There is at least one independent peak on one-dimensional infrared spectroscopy, water phase has at least one for pure material p on one-dimensional infrared spectroscopy
A independent peak.
A kind of preferred embodiment according to the present invention, the infrared resolution of the hydrous matter carry out as follows:
Step a, hydrous matter p is detected using ftir Analysis combined instrument, obtains one-dimensional infrared spectroscopy and original number
According to matrix；
Step b, data correlation process is carried out to the raw data matrix that step a is obtained, the two dimension for obtaining hydrous matter p is different
Step spectrum, and the one-dimensional infrared spectroscopy of hydrous matter p is combined to be analyzed, the system in the asynchronous spectrum of confirmation two dimension lacks peak；
Step c, progress data at peak are lacked in the system of the asynchronous spectrum of two dimension to cut off, obtains one-dimensional data, and carry out at data
Reason, obtains pure material p and the respective one-dimensional infrared spectroscopy of water.
A kind of preferred embodiment according to the present invention, in stepb, the system lack peak at least two, set respectively
It is set to point ψ (xp,yp) and point ψ (xWater,yWater)。
Wherein, xpAnd ypIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of pure material p, wherein xp=ypOr xp≠yp；xWater
And yWaterIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of water, wherein xWater=yWaterOr xWater≠yWater。
A kind of preferred embodiment according to the present invention, step c include following sub-step:
Step c-1, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ypOr x=xpIt cuts off, obtains one group of one-dimensional data, into
Row processing, obtains the one-dimensional infrared spectroscopy of water；
Step c-2, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=yWaterOr x=xWaterIt cuts off, obtains an another group of dimension
According to being handled, obtain the one-dimensional infrared spectroscopy of pure material p.
Since water is in 2200~3300cm-1Nearby without any absorption peak, and most of organic matter is in the range almost
There is the absorption peak of c h bond；And water is in 3700~4000cm-1Nearby there is absorption peak, and many organic matters do not have in the range
There is absorption peak, this is allowed for, and most of organic matter has independent peak relative to water, and equally, water phase is for most of organic matter
With independent peak.Illustrate, the method for the invention can be applied to most organic-compound system.
Possessed by of the invention the utility model has the advantages that
(1) the method for the invention, which does not need to be kept completely separate mixture, can carry out infrared analysis；
(2) the method for the invention does not need repetition test, and generally only carrying out a test can be obtained the one of pure substance
Tie up infrared spectroscopy；
(3) the method for the invention is simple, furthermore, it is possible to which the infrared spectroscopy to overlapping is analyzed；
(4) the method for the invention can be used for the infrared resolution of hydrous matter, go to remove water the influence to infrared spectrum.
Embodiment
The present invention is further described below by way of specific example.But these examples are only exemplary, not to this
The protection scope of invention constitutes any restrictions.
In embodiments of the present invention, isopropanol is AR grades, uses N2As purge gas, flow rate set 70mL/min,
Embodiment 1 CO and CO2The infrared analysis of binary mixture
Ftir Analysis detection is carried out to calcium oxalate, wherein calcium oxalate is thermally decomposed, the CO and CO in 400-900s2Together
When release
Specifically, 20g calcium oxalate is loaded on TGA-FTIR combined instrument.Added with the rate of heat addition of 50 DEG C/min from 30 DEG C
Then heat keeps sample 5 minutes at 900 DEG C to 900 DEG C.Nitrogen purification gas is used in the entire experiment process.Remember within every 6 seconds
The FTIR spectrum of the gaseous sample of transmitting is recorded, and collects the spectrum of steam, obtains raw data matrix.
Then data correlation process is carried out according to formula (3) in MATLAB software, obtains CO and CO2Mixture it is one-dimensional red
The asynchronous spectrum of external spectrum two dimension, respectively as shown in curve 2 in Fig. 2 (B) and Fig. 2 (A).
As can be seen that there are a large amount of systems to lack peak (SACP) in the obtained asynchronous spectrum of two dimension in Fig. 2 (A).At this
In embodiment, we collect 5 systems and lack peak, these systems lack peak and are identified in Fig. 2 (A) and indicate rectangle, respectively
(2366,650), (2366,2360), (212,2360), (212,650) and (2150,2150).
The system, which lacks peak, can be divided into two groups: (2366,650), (2366,2360), (212,2360) and (212,650)
The system at place lacks peak and forms 2 × 2 matrixes；(2150,2150) system at lacks peak and forms 1 × 1 matrix.
Y=2150cm is made in the asynchronous spectrum of two dimension-1The dropping cut slice at place, and gained is sliced to the song for being shown as Fig. 2 (B)
Line 1 to get arrive CO2Infrared spectroscopy；In y=2360cm-1Place prepares another dropping cut slice, and slice is shown as the song of Fig. 2 (B)
Line 3 is to get the infrared spectroscopy for arriving CO.
The infrared resolution of 2 Aquo System of embodiment
Ftir Analysis detection is carried out to water and Isopropanol Solvent, wherein the boiling point of water and isopropanol be respectively 100 DEG C and
88 DEG C, since the minute differences of boiling point are overlapped the release profiles of two kinds of substances.
Specifically, by pure water and pure isopropanol and H2The mixture of O/ isopropanol (31.2mg, v:v=1:1) fills respectively
It is loaded on TGA-FTIR combined instrument.Each sample is heated to 150 DEG C from 30 DEG C with the rate of heat addition of 30 DEG C/min, then by sample
It is kept for 5 minutes at 150 DEG C.Nitrogen purification gas is used in the entire experiment process.The gaseous sample of record transmitting in every 6 seconds
FTIR spectrum, and the spectrum of steam is collected, obtain raw data matrix.
Then data correlation process is carried out according to formula (3) in MATLAB software, obtains the one-dimensional infrared spectroscopy of mixture
The asynchronous spectrum of two dimension, respectively as shown in (A) in curve 3 and Fig. 3 in Fig. 3 (B).
Wherein, in Fig. 3 curve 1 be pure water infrared spectroscopy, curve 5 be pure isopropanol infrared spectroscopy, curve 3 be water/
The infrared spectroscopy of isopropanol mixture, it can be seen that in curve 3, the absorption peak of water and isopropanol is overlapped, especially water
In 3300~4000cm-1Neighbouring broad peak makes isopropanol in 3660cm-1The absorption peak of attachment is blanked.
As can be seen that there are a large amount of systems to lack peak (SACP) in the obtained asynchronous spectrum of two dimension in Fig. 3 (A).At this
In embodiment, we collect 8 systems and lack peak, these systems lack peak and are identified in Fig. 3 (A) and indicate rectangle, respectively
(3903,1717)、(3903,3903)、(1717,3903)、(1717,1717)、(2978,951)、(2978,2978)、(951,
And (951,951) 2978).
The system lack peak can be divided into two groups: (3903,1717), (3903,3903), (1717,3903) and (1717,
1717) system at place lacks peak and forms 2 × 2 matrixes；(2978,951), (2978,2978), (951,2978) and (951,951)
The system at place lacks peak and forms another 2 × 2 matrix.
Y=951cm is made in the asynchronous spectrum of two dimension-1The dropping cut slice at place, and gained is sliced to the song for being shown as Fig. 3 (B)
Line 2 to get the moisture into mixture infrared spectroscopy；In y=3903cm-1Place prepares another dropping cut slice, and slice is shown as
The curve 4 of Fig. 3 (B) to get the isopropanol into mixture infrared spectroscopy.
Wherein, in order to compare, the infrared spectroscopy of pure water and pure isopropanol exists respectively as curve 1 and curve 5.Water/different
The infrared spectroscopy of propanol mixture is also displayed as the curve 3 in Fig. 3 (B).The shape of curve 2 is identical as the shape of curve 1.This
Outside, the shape of curve 4 is identical as the shape of curve 5.
Also calculate phase angle to prove the similarity between 4/ curve 5 of 1/ curve 2 of curve and curve, 1/ curve 2 of curve
Phase angle is 0.04 °, and the phase angle of 4/ curve 5 of curve is 0.07 °.That is, curve 2 is actually the infrared spectroscopy of water,
Curve 4 is the infrared spectroscopy of isopropanol.
It is described the invention in detail above in conjunction with detailed description and exemplary example, but these explanations are simultaneously
It is not considered as limiting the invention.It will be appreciated by those skilled in the art that without departing from the spirit and scope of the invention,
Can be with various equivalent substitutions, modifications or improvements are made to the technical scheme of the invention and its embodiments, these each fall within the present invention
In the range of.Scope of protection of the present invention is subject to the appended claims.
Claims (10)
1. a kind of infrared spectrum analysis of binary mixture, which is characterized in that the described method comprises the following steps:
Step 1 detects binary mixture using ftir Analysis combined instrument, obtains the one-dimensional infrared light of binary mixture
Spectrum and raw data matrix；
Step 2 carries out data correlation process to the raw data matrix that step 1 obtains, and the two dimension for obtaining binary mixture is asynchronous
Spectrum, and the one-dimensional infrared spectroscopy of binary mixture is combined to be analyzed, the system in the asynchronous spectrum of confirmation two dimension lacks peak；
Step 3, progress data are cut off at the scarce peak of system of the asynchronous spectrum of two dimension, are obtained one-dimensional data, and carry out data processing, are obtained
Obtain the one-dimensional infrared spectroscopy of each substance in binary mixture；
Wherein, the system lacks peak and refers to: having absorption in the one-dimensional infrared spectroscopy of binary mixture, at wavelength x and wavelength y
Peak, but occur in the asynchronous spectrum of two dimension, at point (x, y) without intersection peak, then it is system at point (x, y) in the asynchronous spectrum of two dimension
Lack peak.
2. according to the method described in claim 1, setting the binary mixture includes substance m and substance n, which is characterized in that
In substance m and substance n one-dimensional infrared spectroscopy independent,
Substance m contains the independent peak that at least one substance n does not have；
Substance n contains the independent peak that at least one substance m does not have.
3. method according to claim 1 or 2, which is characterized in that in step 1, the raw data matrix such as formula (1)
It is shown:
Wherein, in formula (1), elements A (ti,λj) it is corresponding when heated between tiThe one-dimensional spectrum medium wavelength λ of lower recordjThe extinction at place
Degree.
4. method according to claim 1 to 3, which is characterized in that the elements A (t in the raw data matrixi,
λj) as shown in formula (2):
A(ti,λj)=Cm(ti)fm(λj)+Cn(ti)fn(λj) formula (2)；
Wherein, in formula (2), m and n respectively represent substance m and substance n, C in binary mixturem(ti) and Cn(ti) be respectively
Substance m and substance n is after heating in tiThe concentration at moment, fm(λj) and fn(λj) respectively represent the infrared light of substance m and substance n
Spectral function.
5. method according to claim 1 to 4, which is characterized in that in step 2, the data correlation process is such as
Shown in formula (3):
Ψ (x, y)=A (x)TNA (y) formula (3)；
Wherein, in formula (3):
ψ (x, y) indicates the intensity at asynchronous spectrum midpoint (x, y) of two dimension, as ψ (x, y)=0, indicates that intensity is at this point
Zero, i.e., occur at (x, y) without intersection peak in the asynchronous spectrum of two dimension；
N indicates Hilbert-Noda transformation matrix, the transposition of T representing matrix, the Hilbert-Noda transformation matrix such as formula (3-
1) shown in:
Wherein, in formula (3-1), NjkIndicate the element of jth row kth column in transformation matrix N.
6. method according to claim 1 to 5, which is characterized in that in step 2, the system lacks peak and is at least
Two, it is respectively set as point ψ (xm,ym) at and point ψ (xn,yn) at, wherein
xmAnd ymIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance m, wherein xm=ymOr xm≠ym；
xnAnd ynIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of substance n, wherein xn=ynOr xn≠yn。
7. method according to claim 1 to 6, which is characterized in that step 3 includes following sub-step:
Step 3-1, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ymOr x=xmIt cuts off, obtains one group of one-dimensional data, located
Reason, obtains the one-dimensional infrared spectroscopy of substance n；
Step 3-2, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ynOr x=xnIt cuts off, obtains another group of one-dimensional data, carry out
Processing, obtains the one-dimensional infrared spectroscopy of substance m.
8. going moisture removal to object for the infrared resolution of hydrous matter to the application of one of 7 the methods according to claim 1
The influence of matter infrared spectroscopy, particularly for the infrared resolution of water-bearing organic.
9. application according to claim 8, tested substance is set as hydrous matter p, it includes pure material p and water,
It is characterized in that, in pure material p and water one-dimensional infrared spectroscopy independent, pure material p contains what at least one water did not had
Independent peak, water contain the independent peak that at least one pure material p does not have.
10. application according to claim 8 or claim 9, which is characterized in that the infrared resolution of the hydrous matter carries out as follows:
Step a, hydrous matter p is detected using ftir Analysis combined instrument, obtains one-dimensional infrared spectroscopy and initial data square
Battle array；
Step b, data correlation process is carried out to the raw data matrix that step a is obtained, the two dimension for obtaining hydrous matter p is asynchronous
Spectrum, and the one-dimensional infrared spectroscopy of hydrous matter p is combined to be analyzed, the system in the asynchronous spectrum of confirmation two dimension lacks peak；
Step c, progress data at peak are lacked in the system of the asynchronous spectrum of two dimension to cut off, obtains one-dimensional data, and carry out data processing, obtains
To pure material p and the respective one-dimensional infrared spectroscopy of water；
Preferably, step c includes following sub-step:
Step c-1, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=ypOr x=xpIt cuts off, obtains one group of one-dimensional data, located
Reason, obtains the one-dimensional infrared spectroscopy of water；
Step c-2, it lacks at peak in the system of the asynchronous spectrum of two dimension along y=yWaterOr x=xWaterIt cuts off, obtains another group of one-dimensional data, into
Row processing, obtains the one-dimensional infrared spectroscopy of pure material p；
Wherein, xpAnd ypIt is the peak position at independent peak in the one-dimensional infrared spectroscopy of pure material p, wherein xp=ypOr xp≠yp；xWaterAnd yWater
It is the peak position at independent peak in the one-dimensional infrared spectroscopy of water, wherein xWater=yWaterOr xWater≠yWater。
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