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<div><span id="Tutorial01"  style="font-size: 150%;"> Fitting the complex refractive index by automatic mode </span> </div>
<div><span id="Tutorial01"  style="font-size: 150%;"> Fitting the complex refractive index by automatic mode </span> </div>
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: In this tutorial, we will use the C=O stretching region of dimethyl carbonate (DMC) as an example to show the automatic fitting procedure in ComplexRI.
: In this tutorial, we will use the C=O stretching region of dimethyl carbonate (DMC) as an example. The initial parameters in the fitting procedure are automatically determined by ComplexRI.  
: The ATR-IR experimental data file in this tutorial can be downloaded on the manual page of ComplexRI package.  
: The ATR-IR experimental data file in this tutorial can be downloaded <u><htmltag tagname="a" href="https://comp.chem.tohoku.ac.jp/media/Tutorial/data_DMC_2col.txt" target="_blank">Here</htmltag></u>. Use Ctrl + s to save the file in your local computer. The file name is “data_DMC_2col.txt”.
[[File:MAN.png|1000px]]
: Then, please move to the Main Package page.
: Here, Click “download the File 01” to download the file. The filename name should be “data_DMC_2col.txt”.
[[File:Nav-Main.png|1000px]]
[[File:NewDL1.png|400px]]
: Upload the“data_DMC_2col.txt” in ① and set the other parameters according to the following figure. (For the meanings of each part, please refer to ➡[[ComplexRI Manual#Manual|Manual]].)
: Then, please move to the Perform Fitting page.
:[[File:2Newtutorial01.png|1500px]]
[[File:LSRNEW.png|1000px]]
: Now, please click the “Execute Fitting” to start fitting.  
: Upload the“data_DMC_2col.txt” in ① and set the other parameters according to the following figure. (For the meanings of each part, please refer to ➡[[#Manual|Manual]].)
<div id="Results of Tutorial01" style="font-size: 150%;"> Results of Tutorial01</div>
:Now, please click the “Execute LSR” to start fitting.  
<div id="Explanation of Tutorial01" style="font-size: 150%;">Explanation of Tutorial01</div>
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:Result should be like below.
: The Result should be like follows.
<div id = "image1-1" style="font-size: 120%;">[図1-1]</div>
[[File:2Newres_tuto01.png|750px]]
[[File:01結果.png|500px]]
: The above spectra of complex refractive index are expressed by
:Please, Click "download the output file" to download the outputfile, and check if the name is the same as the value you give in the input field①.
<math> n(\tilde{\nu}) = \eta(\tilde{\nu}) + i \kappa (\tilde{\nu}) = n_j^0 + \sum_l \frac{A_l}{\tilde{\nu}_l - \tilde{\nu} - i \gamma_l} </math>
:This is the basic flow of ComplexRI. In the next tutorial, you can practice to input the values to other input fields.
: The meaning of each output can be found in [[ComplexRI Manual#Manual|Manual]]
:Here, we explain only the format of input file.
[[File:NewFILE01.png|200px]]
:The content of file you downloaded should be like above. There are the wavenumber and the corresponding reflectance in the first columns and second columns respectively.
:We explain the result in <u>[[Output|Output]]</u>.


[[Tutorial02|Tutorial02]]
[[Tutorial02|Tutorial02]]

2022年5月26日 (木) 04:41時点における最新版

Fitting the complex refractive index by automatic mode

In this tutorial, we will use the C=O stretching region of dimethyl carbonate (DMC) as an example. The initial parameters in the fitting procedure are automatically determined by ComplexRI.
The ATR-IR experimental data file in this tutorial can be downloaded Here. Use Ctrl + s to save the file in your local computer. The file name is “data_DMC_2col.txt”.
Then, please move to the Main Package page.

Nav-Main.png

Upload the“data_DMC_2col.txt” in ① and set the other parameters according to the following figure. (For the meanings of each part, please refer to ➡Manual.)
2Newtutorial01.png
Now, please click the “Execute Fitting” to start fitting.
Results of Tutorial01

The Result should be like follows.

2Newres tuto01.png

The above spectra of complex refractive index are expressed by

The meaning of each output can be found in ➡Manual

Tutorial02