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<div><span id="Manual mode"  style="font-size: 150%;">Manual mode </span></div>
<div><span id="Tutorial02"  style="font-size: 150%;"> Fitting the complex refractive index by manual mode </span> </div>
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:You use File01. Click “download the File 02” to download this file. The name should be “data_ethanol.txt”.
: ComplexRI represents the spectra of complex refractive index by
[[File:NewDL2.png|400px]]
 
<div id="input of Manual mode" style="font-size: 150%;">Input</div>
<math> n(\tilde{\nu}) = \eta(\tilde{\nu}) + i \kappa (\tilde{\nu}) = n_j^0 + \sum_{l=1}^{l_{max}} \frac{A_l}{\tilde{\nu}_l - \tilde{\nu} - i \gamma_l} </math>
:[[File:tutorial02.png|1500px]]
 
:Now, please click the “Execute LSR” to start fitting.  
and optimize the set of parameters <math>A_l, \tilde{\nu}_l, \gamma_l</math> and <math>l_{max}</math>. 
<div id="output of Manual mode" style="font-size: 150%;">Output</div>
Sometimes the fitting procedure is facilitated by giving a set of initial guess.
[[File:res_tuto02.png|500px]]
 
: In this tutorial, we will use the C-C-O asymmetric stretching region of ethanol as an example. The initial parameters in the fitting procedure are set by users.
: 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_ethanol.txt" target="_blank">Here</htmltag></u>. Use Ctrl + s to save the file in your local computer. The file name is “data_ethanol.txt”.
: Then, please move to the Main Package page.
[[File:Nav-Main.png|1000px]]
: Upload the“data_ethanol.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|Manual]].)
:[[File:6Newtutorial02.png|1600px]]
: Now, please click the “Execute Fitting” to start fitting.  
<div id="Results of Tutorial02" style="font-size: 150%;"> Results of Tutorial02</div>
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: The Result should be like follows.
[[File:5Newres_tuto02.png|750px]]
: The meaning of each output can be found in ➡[[ComplexRI Manual#Manual#Manual|Manual]]


[[Tutorial01|Tutorial01]]
[[Tutorial01|Tutorial01]]

2022年5月26日 (木) 04:50時点における最新版

Fitting the complex refractive index by manual mode

ComplexRI represents the spectra of complex refractive index by

and optimize the set of parameters and . Sometimes the fitting procedure is facilitated by giving a set of initial guess.

In this tutorial, we will use the C-C-O asymmetric stretching region of ethanol as an example. The initial parameters in the fitting procedure are set by users.
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_ethanol.txt”.
Then, please move to the Main Package page.

Nav-Main.png

Upload the“data_ethanol.txt” in ① and set the other parameters according to the following figure. (For the meanings of each part, please refer to ➡Manual.)
6Newtutorial02.png
Now, please click the “Execute Fitting” to start fitting.
Results of Tutorial02

The Result should be like follows.

5Newres tuto02.png

The meaning of each output can be found in ➡Manual

Tutorial01