ComplexRI: Manual - 利用者の投稿記録 [ja]

Tutorial02

2022-05-26T04:50:56Z

Morita:

<div><span id="Tutorial02" style="font-size: 150%;"> Fitting the complex refractive index by manual mode </span> </div>
----
: ComplexRI represents the spectra of complex refractive index by

<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>

and optimize the set of parameters <math>A_l, \tilde{\nu}_l, \gamma_l</math> and <math>l_{max}</math>.
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 <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>
----
: 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]]

Tutorial02

2022-05-26T04:47:47Z

Morita:

<div><span id="Tutorial02" style="font-size: 150%;"> Fitting the complex refractive index by manual mode </span> </div>
----
: ComplexRI represents the spectra of complex refractive index by

<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>

and optimize the set of parameters $A_l$, $\nu_l$, $\gamma_l$ and $l_{max}$.
Sometimes the fitting of these parameters is facilitated by giving the initial set of parameters.

: 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>
----
: 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

2022-05-26T04:41:00Z

Morita:

<div><span id="Tutorial01" style="font-size: 150%;"> Fitting the complex refractive index by automatic mode </span> </div>
----
: 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 <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”.
: Then, please move to the Main Package page.
[[File:Nav-Main.png|1000px]]
: 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]].)
:[[File:2Newtutorial01.png|1500px]]
: Now, please click the “Execute Fitting” to start fitting.
<div id="Results of Tutorial01" style="font-size: 150%;"> Results of Tutorial01</div>
----
: The Result should be like follows.
[[File:2Newres_tuto01.png|750px]]
: The above spectra of complex refractive index are expressed by
<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>
: The meaning of each output can be found in ➡[[ComplexRI Manual#Manual|Manual]]

[[Tutorial02|Tutorial02]]