CN104749129B - A kind of amino acid adsorbed Mechanism Study method calculated based on infrared spectrum and DFT - Google Patents
A kind of amino acid adsorbed Mechanism Study method calculated based on infrared spectrum and DFT Download PDFInfo
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Abstract
The present invention proposes the new method of a kind of goethite/water termination amino acid microstructure and suction-operated Mechanism Study.In-situ ft-ir ATR flowing pool technologies and DFT theoretical calculation means are used in combination in this method, can illustrate influence of the factors such as amino acid molecular structure, pH value, ionic strength to its micro interface process, disclose the adsorption dynamics adsorption kinetics process of its molecular level.Infrared spectrum ATR flowings pool technology can be with the adsorption process of in-situ monitoring amino acid, and carries out on-line preconcentration to interface information.DFT theoretical calculations can then simulate the infrared frequency value of amino acid form before and after absorption, carry out peak and point out, and then judge micro interface structure.The inventive method can provide direct experimental evidence and theoretical foundation for the micro interface structure of determination goethite/water termination amino acid with suction-operated mechanism.
Description
Technical field
The present invention relates to infrared spectrum and DFT computing techniques field, iron (hydrogen) oxide, aluminium (hydrogen) oxidation can be applied to
The research of the models such as thing, titanium dioxide mineral/water termination amino acid microstructure and suction-operated mechanism.
Background technology
Amino acid is the material base of life, is widely present in life entity and ground surface environment medium, is lake sediment
The important component of soluble organic nitrogen (DON).Relative to DON other components, amino acid has the molecular structure determined, can
Furtherd investigate to disclose its deposit/water termination process.Suction-operated is the initial step of deposit/water termination course of reaction
Suddenly, the occurrence patterns of amino acid, distribution characteristics, Transport And Transformation and biological effectiveness in lake environment are directly affected.
Relative to lake sediment, the structure of the model mineral such as clay mineral, metal (hydrogen) oxide clearly, component also compared with
To be single.Mineral/water termination adsorption process can disclose the micro- of research system on a molecular scale by a variety of in-situ techniques means
Interfacial structure is seen, direct experimental evidence is provided to illustrate its suction-operated mechanism.Furthermore, it is possible to model mineral/water termination
Mechanism of action carry out theoretical chemistry simulation, and then be mutually authenticated with experimental technique means research, the molecule of acquisition interface configuration
Structure and corresponding parameter information.Therefore, the microstructure and adsorption mechanism of mineral/water termination amino acid are furtherd investigate, is helped
In understanding and predict its Interfacial Adsorption process in lake sediment.
Goethite is one of stable iron (hydrogen) oxide for being widely present in lake sediment, with larger specific surface area
And adsorption capacity, often it is selected as model mineral and studies its micro interface structure and suction-operated mechanism.At present, it is external to be directed to ore deposit
The suction-operated mechanism of thing/water termination amino acid has carried out part correlative study, and country's report is then relatively fewer.More particularly, to
The research of goethite/water termination amino acid microstructure and suction-operated mechanism, is even more at home and abroad to be rarely reported.Therefore, such as
What can explore one kind can be provided for goethite/microcosmic adsorption process of water termination amino acid direct experimental evidence and theory according to
According to research method, be those skilled in the art's urgent problem.
The content of the invention
What invention was solved is that prior art lacks to goethite/water termination amino acid microstructure and suction-operated mechanism
Research method, and then propose the new method of a kind of goethite/water termination amino acid microstructure and suction-operated Mechanism Study,
Direct experimental evidence and theoretical foundation can be provided to illustrate the micro interface adsorption process of amino acid.
The present invention solve the technical scheme that uses of above-mentioned technical problem for：
A kind of amino acid adsorbed study on mechanism method calculated based on infrared spectrum and DFT, is comprised the following steps：
(1) the standard amino acid aqueous solution and the first background electrolyte are prepared, standard ammonia is gathered using infrared spectrometer
The infrared spectrum of base aqueous acid, the pH value of first background electrolyte and the pH value of the standard amino acid aqueous solution
It is identical；
(2) atr crystal goethite film is prepared, standard amino acid reaction solution and the second background electrolyte is prepared,
Gather the background spectrogram at goethite/aqueous solution interface, the pH value of second background electrolyte and the standard amino
The pH value of aqueous acid is identical；
(3) standard amino acid that second background electrolyte in step (2) is replaced by into equal pH value reacts
Solution, deducts the amino acid INFRARED SPECTRUM at the background spectrogram at goethite/aqueous solution interface, collection goethite/aqueous solution interface
Figure；
(4) the standard amino acid aqueous solution infrared spectrum and the amino acid infrared spectrum at goethite/water termination are compared：
In amino acid infrared spectrum at the standard amino acid aqueous solution infrared spectrum and the goethite/aqueous solution interface
Carboxyl correlated frequency without significant difference when, each carboxyl correlated frequency deviation range is respectively less than or equal to 10cm-1, then
Mechanism of action adsorbs for outer layer between judging the absorption of goethite and amino acid；
In amino acid infrared spectrum at the standard amino acid aqueous solution infrared spectrum and the goethite/aqueous solution interface
Carboxyl correlated frequency when there is significant difference, any one of carboxyl correlated frequency deviation range is more than 10cm-1Or occur
Carboxyl correlated frequency disappears, then judges that mechanism of action is subsurface adsorption between goethite and amino acid.
The parameter of the infrared spectrometer used in the step (1), (2) and (3) is：
The model of infrared spectrometer：PerkinElmer Spectrum 100；
Detector：MCT detectors；
ATR annexes：HATR Plus Platform Optics Assembly, PIKE；
Kind of crystalline and use scope：ZnSe, pH 5~9；Ge, pH 1~14；
Crystalline size：Trapezoidal 45 °, 80 × 10 × 4mm；
Constant current flow rate pump：0.25mL/min；
Nitrogen flow：1mL/min.
The method of collection standard amino acid aqueous solution infrared spectrum is in step (1)：
The background electrolytes of 1mL first are uniformly added dropwise on the flow cell crystal of ATR annexes, spectrogram is gathered and preserves
For background spectrogram, the ionic strength and pH value of first background electrolyte are identical with the standard amino acid aqueous solution；
The first background solution is removed, the standard amino acid aqueous solution described in 1mL is added, background correction spectrogram gathers standard ammonia
The standard spectrogram of base aqueous acid.
The method of background spectrogram at step (2) collection goethite/aqueous solution interface is：
A. atr crystal goethite film is prepared：The finely dispersed goethite suspension of 1mL, 1g/L is added dropwise to ATR flowings
Pond plane of crystal, it is ensured that bubble-free in pond, is placed in baking oven in 50 DEG C of drying；
B. background spectrogram at acquisition interface：The second background electrolyte is conveyed to flow cell, balance goethite surface electricity
Lotus, collection spectrogram is unchanged up to spectrogram, saves as background spectrogram.
The method of amino acid infrared spectrum in step (3) at collection goethite/aqueous solution interface is：
The second background electrolyte in step (2) is replaced by the standard amino acid reaction solution of equal pH value, detained
Except background spectrogram, the amino acid spectrogram at goethite/aqueous solution interface is gathered.
Contain 0.1M aspartic acids and 0.1M NaCl in the standard amino acid aqueous solution；The standard amino acid reaction
Contain 1mM aspartic acids and 0.1M NaCl in solution.
The resolution ratio of the infrared spectrum of collection is 4cm in step (1), (2) and (3)-1, it is average 256 times.
The synthetic method of goethite is described in step (2)：
Soluble ferric iron salt is reacted in the solution with alkali, the product of reaction carries out hydro-thermal reaction under the conditions of 70 DEG C
Produce the goethite.
When the soluble ferric iron salt is reacted in the solution with alkali, the soluble iron salting liquid is placed in ice-water bath
In, KOH solution is added into the soluble iron salting liquid dropwise under agitation, wherein the soluble ferric iron salt is Fe
(NO3)3, the alkali is KOH.
Also include step (5)：DFT calculating is carried out to standard amino acid aqueous solution and interfacial structure infrared frequency value,
It is Gaussian 03 that DFT, which calculates the software used,；The method that the DFT is calculated is：In B3LYP levels, Fe is used
Lanl2dz Pseudopotential basis sets, 6-31+g (d, p) base group is used to C, H, O, N；Solvation effect uses the O original of dominant models, i.e., 1
Added around sub and 3 hydrones are added around 2 hydrones, 1 N atom.To amino acid solution form and micro interface knot
Structure is carried out after configuration optimization, then carries out infrared spectum analysis and ownership is pointed out at peak, and frequency-correction factor is respectively 0.964
With 0.961.
The amino acid adsorbed study on mechanism method of the present invention calculated based on infrared spectrum and DFT, will be described
The infrared spectrum of the standard amino acid aqueous solution is compared with the amino acid infrared spectrum at goethite/aqueous solution interface：When two
When carboxyl correlated frequency in the individual infrared spectrum is without significant difference, i.e., each carboxyl correlated frequency deviation range is small
In or equal to 10cm-1, then judge that goethite is adsorbed to the absorption mechanism of amino acid for outer layer, i.e. the molecule of ADSORPTION STATE amino acid
Significant changes do not occur for structure；Principle is：Influence of the outer layer suction-operated to ADSORPTION STATE amino acid molecular structure is smaller.Work as mark
The carboxyl correlated frequency of the infrared spectrum of quasi- amino acid solution and the amino acid infrared spectrum at goethite/aqueous solution interface is deposited
In significant difference, i.e., any one of carboxyl correlated frequency deviation range is more than 10cm-1Or carboxyl correlated frequency occur and disappear
Lose, then judge goethite to the absorption mechanism of amino acid for subsurface adsorption, principle is：Under subsurface adsorption state, amino acid is with altogether
Bond form acts on goethite surface, and its interfacial structure occurs conspicuousness than aqueous solution and distorted.It is heretofore described
Carboxyl correlated frequency refer to ν (γ-C=O), νas(α-COO-), νs(α-COO-), νas(γ-COO-), νs(γ-COO-), ν
(C-OH), δ (C-OH).
In-situ ft-ir ATR flowing pool technologies and DFT theoretical calculation means are used in combination in the inventive method, to determine pin
The micro interface structure of iron ore/water termination amino acid provides direct experimental evidence and theoretical foundation with suction-operated mechanism.Its
In, ATR flowing pool technologies can reduce the influence that water and carbon dioxide are gathered to spectrogram, on-line preconcentration goethite/water termination ammonia
The microstructure information of base acid, in-situ monitoring Interfacial Adsorption process discloses the adsorption dynamics adsorption kinetics process of its molecular level.
Brief description of the drawings
Technical scheme is further elaborated with reference to embodiment and accompanying drawing, wherein,
It is the XRD spectra for synthesizing goethite as shown in Figure 1；
It is the fractions distribution of aspartic acid aqueous solution under different pH condition as shown in Figure 2；
It is the zwitterionic standard IR spectrogram of aspartic acid as shown in Figure 3；
It is the standard IR spectrogram of aspartic acid single anion as shown in Figure 4；
It is aspartic acid spectrogram at goethite/aqueous solution interface under the conditions of pH 3 as shown in Figure 5；
It is aspartic acid spectrogram at goethite/aqueous solution interface under the conditions of pH 6 as shown in Figure 6.
Embodiment
Present embodiment provides a kind of aspartic acid suction-operated Mechanism Study side calculated based on infrared spectrum and DFT
Method, specifically includes following steps：
(1) goethite synthesis and sign
It is that analysis is pure that experiment, which is related to reagent,.Weigh 242.5g Fe (NO3)3·9H2O is dissolved in 500ml deionized waters, weighs
123g KOH are dissolved in 500ml deionized waters and high concentration alkali solution are made；By Fe (NO3)3Solution is placed in ice-water bath and is stirred,
KOH solution is added dropwise；After the completion of, reaction solution is diluted to 2L, is transferred in water-bath and carries out hydro-thermal reaction；During isothermal reaction
Between 60 hours, 70 DEG C of reaction temperature.After hydro-thermal reaction terminates, using deionized water cyclic washing experimental product, at 60 DEG C of dryings
Reason.
Reaction product is characterized through XRD is defined as goethite (Fig. 1), without the detection of other mineral, wherein the XRD models used
Bruker D8FOCUS。
(2) collection of aspartic acid aqueous solution standard spectrogram
Prepare the standard aspartic acid aqueous solution of two kinds of different pH value：Every kind of standard aspartic acid aqueous solution contains 0.1M days
Winter propylhomoserin, 0.1M NaCl；The pH of two kinds of standard aspartic acid aqueous solutions is respectively 3 and 6；Configure two kind of first back-ground electolyte
Solution：NaCl containing 0.1M in every kind of second background electrolyte, the pH of two kind of first background electrolyte is respectively 3
With 6.As shown in Fig. 2 under the conditions of pH 3 and 6, aspartic acid is main respectively to have (asparagus fern with amphion and single anion form
Propylhomoserin pKa1=2.1pKa2=3.9, pKa3A is cation in=9.8, Fig. 2, and B is amphion, and C is single anion, and D is jack to jack adapter
Ion).
The acquisition method of aspartic acid aqueous solution standard spectrogram is：The background electrolytes of 1mL first are uniformly added dropwise
On atr crystal, spectrogram is gathered, preserves and is set to background spectrogram.Background solution is removed, the 1mL standards added under the conditions of equal pH
Aspartic acid aqueous solution, background correction spectrogram collects aspartic acid aqueous solution standard spectrogram.The pH that the present embodiment is obtained
The standard spectrogram of aspartic acid is as shown in figure 3, the standard spectrogram of aspartic acid is as shown in Figure 4 under the conditions of pH 6 under the conditions of 3.Spectrogram
Corresponding frequency values are obtained by second order guiding method, the results are shown in Table 1.Spectra resolution rate is 4cm-1, it is average 256 times.
(3) at goethite/aqueous solution interface aspartic acid spectrogram collection
Goethite film preparation：1mL goethites suspension (1g/L) is added dropwise to ATR flow cells, makes goethite equably
It is deposited on atr crystal surface, it is ensured that bubble-free in pond, places 50 DEG C of drying 30min of baking oven.Before use, washing away table with ultra-pure water
The loose goethite particle in face.
Prepare the standard amino acid reaction solution of two kinds of different pH value：Every kind of standard aspartic acid reaction solution contains 1mM
Aspartic acid, 0.1M NaCl；The pH value of two kinds of standard amino acid reaction solutions is respectively 3 and 6；Two kind of second background electricity of configuration
NaCl containing 0.1M in electrolyte solution, every kind of first background electrolyte, the pH value point of two kind of second background electrolyte
Wei 3 and 6.
PH 3 second background electrolyte is delivered to ATR flow cells using constant flow pump, goethite table is balanced
Surface charge.Constant current flow rate pump is set to 0.25mL/min, and equilibration time is about 1h, gathers background spectrogram.Spectra resolution rate is
4cm-1, it is average 256 times.
Second background electrolyte is replaced by the 1mM standard aspartic acid reaction solutions of pH 3, constant current flow rate pump is protected
Hold in 0.25mL/min.Condition is set to gather sample spectrogram with same spectra, you can to obtain goethite/aqueous solution under the conditions of pH 3
The spectrogram information (Fig. 5) of interface aspartic acid.The corresponding frequency values of spectrogram are obtained by second order guiding method, the results are shown in Table 1.
Operated by above same steps, the acidity of background solution and amino acid reaction solution is adjusted to pH 6, you can investigated
Influence (Fig. 6) of the pH value to aspartic acid suction-operated mechanism at goethite/aqueous solution interface.
(4) DFT of aspartic acid aqueous solution form infrared frequency value is calculated
The DFT frequencies of aspartic acid amphion and single anion are calculated to be carried out in the softwares of Gaussian 03,
In B3LYP levels, 6-31+g (d, p) base group is used to C, H, O, N, frequency-correction factor is 0.964.Solvation effect is using aobvious
Property model, hydrone amounts to 11.
Aspartic acid amphion and single anion are carried out after structure optimization, and then analyze infrared spectum and peak
Ownership is pointed out, DFT result of calculations are shown in Table 1.
Table 1. aspartic acid aqueous solution standard spectrogram is pointed out with peak；
(5) at goethite/aqueous solution interface aspartic acid suction-operated mechanism determination
Contrast aspartic acid amphion morphologic criteria spectrogram (Fig. 3) with the conditions of pH 3 at goethite/aqueous solution interface
Aspartic acid spectrogram (Fig. 5), conspicuousness change, 1724cm occur for the carboxyl correlated frequency value of aspartic acid after absorption-1Place ν (γ-
C=O) disappear, judge absorption mechanism for subsurface adsorption.Now, microcosmic adsorption structure is calculated by DFT carries out theoretical determination.
Contrast aspartic acid single anion morphologic criteria spectrogram (Fig. 4) with the conditions of pH 6 at goethite/aqueous solution interface
Aspartic acid spectrogram (Fig. 6), conspicuousness change does not occur for the carboxyl correlated frequency value of aspartic acid after absorption, judges absorption mechanism
Adsorbed for outer layer.Wherein, 1517 and 1285cm-1From subsurface adsorption structure, basis for estimation is：Both are same in the conditions of pH 3
Aspartic acid spectrogram (Fig. 5) is detected at lower goethite/aqueous solution interface.Now, elecrtonegativity aspartic acid anion passes through electrostatic
Effect is adsorbed in goethite electropositive surface.
(6) at goethite/aqueous solution interface aspartic acid microstructure determination
Subsurface adsorption structure is judged by the goodness of fit between DFT model theories frequency values and test frequency value.Calculate
Method is：In B3LYP levels, Lanl2dz Pseudopotential basis sets are used to Fe, 6-31+g (d, p) base group is used to C, H, O, N；Frequently
Rate correction factor is 0.961.Solvation effect uses dominant models, and hydrone amounts to 11.
Aspartic acid frequency values and 7 kinds of molecule clustering models (are respectively at goethite/aqueous solution interface under the conditions of contrast pH 3
2 kinds of monodentate monokaryons, 2 kinds of bidentate monokaryons, 3 kinds of bidentate dual-core architectures) goodness of fit between DFT frequency values, it can be found that bidentate double-core
Type III is optimal interior adsorption structure (table 2).Wherein, monodentate monokaryon, bidentate monokaryon, bidentate double-core I and II by α-or γ-
COO-Combined with goethite surface iron atoms；Bidentate double-core III then passes through α-and γ-COO simultaneously-It is combined with iron atom.This
When, theoretical value has identical frequency number with experiment value, and frequency-splitting is respectively less than 40cm-1。
The test frequency value of aspartic acid and DFT calculated values at 2. goethites of table/aqueous solution interface.
Obviously, above-described embodiment is only intended to clearly illustrate example, and the not restriction to embodiment.It is right
For those of ordinary skill in the art, can also make on the basis of the above description it is other it is various forms of change or
Change.There is no necessity and possibility to exhaust all the enbodiments.And the obvious change thus extended out or
Among changing still in the protection domain of the invention.
Claims (10)
1. a kind of amino acid adsorbed study on mechanism method calculated based on infrared spectrum and DFT, it is characterised in that including with
Lower step：
(1) the standard amino acid aqueous solution and the first background electrolyte are prepared, standard amino acid is gathered using infrared spectrometer
The infrared spectrum of the aqueous solution, the pH value of first background electrolyte and the pH value phase of the standard amino acid aqueous solution
Together；
(2) atr crystal goethite film is prepared, standard amino acid reaction solution and the second background electrolyte, collection is prepared
Background spectrogram at goethite/aqueous solution interface, the pH value of second background electrolyte and the standard amino acid water
The pH value of solution is identical；
(3) second background electrolyte in step (2) is replaced by the standard amino acid reaction solution of equal pH value,
Deduct the amino acid infrared spectrum at the background spectrogram at goethite/aqueous solution interface, collection goethite/aqueous solution interface；
(4) the standard amino acid aqueous solution infrared spectrum and the amino acid infrared spectrum at goethite/water termination are compared：
When the standard amino acid aqueous solution infrared spectrum and the carboxylic in the amino acid infrared spectrum at goethite/aqueous solution interface
When base correlated frequency is without significant difference, each carboxyl correlated frequency deviation range is respectively less than or equal to 10cm-1, then judge
Mechanism of action adsorbs for outer layer between the absorption of goethite and amino acid；
When the standard amino acid aqueous solution infrared spectrum and the carboxylic in the amino acid infrared spectrum at goethite/aqueous solution interface
When base correlated frequency has significant difference, any one of carboxyl correlated frequency deviation range is more than 10cm-1Or there is carboxyl
Correlated frequency disappears, then judges that mechanism of action is subsurface adsorption between goethite and amino acid.
2. the amino acid adsorbed study on mechanism method according to claim 1 calculated based on infrared spectrum and DFT, its
It is characterised by, the parameter of the infrared spectrometer used in the step (1), (2) and (3) is：
The model of infrared spectrometer：PerkinElmer Spectrum 100；
Detector：MCT detectors；
ATR annexes：HATR Plus Platform Optics Assembly, PIKE；
Kind of crystalline and use scope：ZnSe, pH 5~9；Ge, pH 1~14；
Crystalline size：Trapezoidal 45 °, 80 × 10 × 4mm；
Constant current flow rate pump：0.25mL/min；
Nitrogen flow：1mL/min.
3. the amino acid adsorbed study on mechanism side according to claim 1 or 2 calculated based on infrared spectrum and DFT
Method, it is characterised in that the method for collection standard amino acid aqueous solution infrared spectrum is in step (1)：
The background electrolytes of 1mL first are uniformly added dropwise on the flow cell crystal of ATR annexes, spectrogram is gathered and saves as the back of the body
Scape spectrogram, the ionic strength and pH value of first background electrolyte is identical with the standard amino acid aqueous solution；
The first background solution is removed, the standard amino acid aqueous solution described in 1mL is added, background correction spectrogram gathers standard amino acid
The standard spectrogram of the aqueous solution.
4. the amino acid adsorbed study on mechanism method according to claim 3 calculated based on infrared spectrum and DFT, its
It is characterised by, the method for the background spectrogram at step (2) collection goethite/aqueous solution interface is：
A. atr crystal goethite film is prepared：The finely dispersed goethite suspension of 1mL, 1g/L is added dropwise to ATR flow cells brilliant
Body surface face, it is ensured that bubble-free in pond, is placed in baking oven in 50 DEG C of drying；
B. background spectrogram at acquisition interface：The second background electrolyte is conveyed to flow cell, goethite surface charge is balanced, adopts
Collect spectrogram up to spectrogram is unchanged, save as background spectrogram.
5. the amino acid adsorbed study on mechanism side calculated based on infrared spectrum and DFT according to claim 1,2 or 4
Method, it is characterised in that the method for the amino acid infrared spectrum in step (3) at collection goethite/aqueous solution interface is：
The second background electrolyte in step (2) is replaced by the standard amino acid reaction solution of equal pH value, the back of the body is deducted
Amino acid spectrogram at scape spectrogram, collection goethite/aqueous solution interface.
6. the amino acid adsorbed study on mechanism method according to claim 5 calculated based on infrared spectrum and DFT, its
It is characterised by, 0.1M aspartic acids and 0.1M NaCl is contained in the standard amino acid aqueous solution；The standard amino acid reaction
Contain 1mM aspartic acids and 0.1M NaCl in solution.
7. the amino acid adsorbed study on mechanism method according to claim 6 calculated based on infrared spectrum and DFT, its
It is characterised by, the resolution ratio of the infrared spectrum of collection is 4cm in step (1), (2) and (3)-1, it is average 256 times.
8. the amino acid adsorbed study on mechanism side calculated based on infrared spectrum and DFT according to claim 6 or 7
Method, it is characterised in that the synthetic method of goethite is described in step (2)：
Soluble ferric iron salt is reacted in the solution with alkali, the product of reaction carries out hydro-thermal reaction under the conditions of 70 DEG C and produced
The goethite.
9. the amino acid adsorbed study on mechanism method according to claim 8 calculated based on infrared spectrum and DFT, its
It is characterised by, when the soluble ferric iron salt is reacted in the solution with alkali, the soluble iron salting liquid is placed in ice-water bath
In, KOH solution is added into the soluble iron salting liquid dropwise under agitation, wherein the soluble ferric iron salt is Fe
(NO3)3, the alkali is KOH.
10. the amino acid adsorbed study on mechanism method according to claim 9 calculated based on infrared spectrum and DFT,
Characterized in that, also including step (5)：DFT meters are carried out to standard amino acid aqueous solution and interfacial structure infrared frequency value
Calculate, it is Gaussian 03 that DFT, which calculates the software used,；The method that the DFT is calculated is：In B3LYP levels, Fe is used
Lanl2dz Pseudopotential basis sets, 6-31+g (d, p) base group is used to C, H, O, N；Solvation effect uses the O original of dominant models, i.e., 1
Added around sub and 3 hydrones are added around 2 hydrones, 1 N atom；To amino acid solution form and micro interface knot
Structure is carried out after configuration optimization, then carries out infrared spectum analysis and ownership is pointed out at peak, and frequency-correction factor is respectively 0.964
With 0.961.
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