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<span style="font-size: 100%; color:red;">※Chrome browser is recommend to read this page. </span> | |||
{|class="wikitable" | |||
! Index | |||
|- | |||
|[[#概要|概要]] | |||
|- | |||
|[[#作成の沿革|作成の沿革]] | |||
|- | |||
|[[#チュートリアル|チュートリアル]] | |||
|- | |||
|[[#マニュアル|マニュアル]] | |||
|- | |||
|[[#理論|理論]] | |||
|- | |||
|[[#FAQ|FAQ]] | |||
|} | |||
== 概要 == | == 概要 == | ||
The complex refractive index is a basic property in the study of light-matter interactions and spectroscopy. Especially in the sum frequency generation (SFG) vibrational spectroscopy studies, the analysis of SFG spectra requires detailed information of the Fresnel factors in the typical three-layer interface model. The dispersion of Fresnel factors in SFG spectra originates from the complex refractive index of the liquid. Studies <ref name = "ref1" /> have shown that the dispersion of the Fresnel factor may become significant and seriously change the analysis results of SFG spectra. However, the complex refractive index in the Infrared region is somehow unavailable for most commonly used liquids in SFG studies. Therefore, we have developed ComplexRI software package to obtain the complex refractive index of any liquids by using the ATR-IR spectra. The 出力 of ComplexRI is the complex refractive index in IR region. Users can specify the target vibrational regions, such as vibrational modes of different functional groups. | |||
==作成の沿革== | |||
The development was done in the lab of computational molecular science at Tohoku University. | |||
== | The main code was first developed by Wang in 2019 when he investigated the dispersion of Fresnel factor in electrode/electrolyte interfaces. <ref name = "ref1" /> In 2020, Murata further extended the code and generated a complex refractive index database with about 20 commonly used liquids in SFG studies. <ref name = "ref2" /> Wang used the database and discussed the general influence of dispersion of Fresnel factor in the SFG spectra analysis. <ref name = "ref3" />. In 2021, the program code was summarized and opened to the website by Kamimura under the supervise of Wang and Morita. The automatic fitting procedure is updated. Kamimura and Wang also created the MediaWiki マニュアル page for ComplexRI. | ||
Many thanks to the experimental collaborators during the development. | |||
: Dr. Satoshi Nihonyanagi (RIKEN), Dr. Ken-ichi Inoue (Tohoku Univ.), Prof. Shen Ye (Tohoku Univ.), Dr. Tahei Tahara (RIKEN). | |||
== チュートリアル == | == チュートリアル == | ||
{|class="wikitable" | {|class="wikitable" | ||
! | ! Examples to use ComplexRI | ||
|- | |- | ||
|[[チュートリアル01|チュートリアル01]] | |[[チュートリアル01|チュートリアル01]]： Automatic Mode | ||
|- | |- | ||
|[[チュートリアル02|チュートリアル02]] | |[[チュートリアル02|チュートリアル02]]： Manual Mode | ||
|} | |} | ||
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{|class="wikitable" | {|class="wikitable" | ||
! | ! 入力 of ComplexRI | ||
|- | |- | ||
|[[ | |[[入力#Information of ATR-IR experiment|Information of ATR-IR experiment]] | ||
|- | |- | ||
|[[ | |[[入力#Control parameters of ComplexRI fitting|Control parameters of ComplexRI fitting]] | ||
|} | |} | ||
{|class="wikitable" | {|class="wikitable" | ||
! | ! 出力 of ComplexRI | ||
|- | |- | ||
|[[ | |[[出力#Stardard 出力 of ComplexRI|Stardard 出力 of ComplexRI]] | ||
|- | |||
|[[出力#Download your results|Download your results]] | |||
|} | |} | ||
---- | ---- | ||
== | ==理論== | ||
{|class="wikitable" | {|class="wikitable" | ||
|- | |- | ||
|[[ | |[[理論#ATR-IR data|Calculated reflectance of ATR-IR from complex refractive index]] | ||
|- | |- | ||
|[[ | |[[理論#Fitting procedure| How to Fit the ATR-IR spectra]] | ||
|- | |- | ||
|[[ | |[[理論#Auto Fitting|Automatically determine the initial parameters in fitting procedure]] | ||
|} | |} | ||
---- | ---- | ||
==FAQ== | |||
<div style="font-size: 150%;"> 1. How to cite ComplexRI </div> | |||
: If you found Complex is helpful, please cite the following references. | |||
<references> | <references> | ||
<ref name = "ref1">"Effect of Frequency-Dependent Fresnel Factor on the Vibrational Sum Frequency Generation Spectra for Liquid/Solid Interfaces" | <ref name = "ref1">"Effect of Frequency-Dependent Fresnel Factor on the Vibrational Sum Frequency Generation Spectra for Liquid/Solid Interfaces" | ||
Lin Wang, Satoshi Nihonyanagi, Ken-ichi Inoue, Kei Nishikawa, Akihiro Morita, Shen Ye, Tahei Tahara, J. Phys. Chem. C, 123(25) 15665-15673 (2019).</ref> | Lin Wang, Satoshi Nihonyanagi, Ken-ichi Inoue, Kei Nishikawa, Akihiro Morita, Shen Ye, Tahei Tahara, J. Phys. Chem. C, 123(25) 15665-15673 (2019).</ref> | ||
<ref name = "ref2">"Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy" | <ref name = "ref2">"Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I Quantitative Spectra" | ||
Ryo Murata, Ken-ichi Inoue, Lin Wang, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9794-9803 (2021).</ref> | |||
<ref name = "ref3">"Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy" | |||
Lin Wang, Ryo Murata, Ken-ichi Inoue, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9804-9810 (2021).</ref> | Lin Wang, Ryo Murata, Ken-ichi Inoue, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9804-9810 (2021).</ref> | ||
</references> | </references> | ||
[http://comp.chem.tohoku.ac.jp/mediawiki/index.php/en/ComplexRI Top of this page] | |||
2021年12月24日 (金) 02:53時点における版
※Chrome browser is recommend to read this page.
| Index |
|---|
| 概要 |
| 作成の沿革 |
| チュートリアル |
| マニュアル |
| 理論 |
| FAQ |
概要
The complex refractive index is a basic property in the study of light-matter interactions and spectroscopy. Especially in the sum frequency generation (SFG) vibrational spectroscopy studies, the analysis of SFG spectra requires detailed information of the Fresnel factors in the typical three-layer interface model. The dispersion of Fresnel factors in SFG spectra originates from the complex refractive index of the liquid. Studies [1] have shown that the dispersion of the Fresnel factor may become significant and seriously change the analysis results of SFG spectra. However, the complex refractive index in the Infrared region is somehow unavailable for most commonly used liquids in SFG studies. Therefore, we have developed ComplexRI software package to obtain the complex refractive index of any liquids by using the ATR-IR spectra. The 出力 of ComplexRI is the complex refractive index in IR region. Users can specify the target vibrational regions, such as vibrational modes of different functional groups.
作成の沿革
The development was done in the lab of computational molecular science at Tohoku University.
The main code was first developed by Wang in 2019 when he investigated the dispersion of Fresnel factor in electrode/electrolyte interfaces. [1] In 2020, Murata further extended the code and generated a complex refractive index database with about 20 commonly used liquids in SFG studies. [2] Wang used the database and discussed the general influence of dispersion of Fresnel factor in the SFG spectra analysis. [3]. In 2021, the program code was summarized and opened to the website by Kamimura under the supervise of Wang and Morita. The automatic fitting procedure is updated. Kamimura and Wang also created the MediaWiki マニュアル page for ComplexRI.
Many thanks to the experimental collaborators during the development.
- Dr. Satoshi Nihonyanagi (RIKEN), Dr. Ken-ichi Inoue (Tohoku Univ.), Prof. Shen Ye (Tohoku Univ.), Dr. Tahei Tahara (RIKEN).
チュートリアル
| Examples to use ComplexRI |
|---|
| チュートリアル01： Automatic Mode |
| チュートリアル02： Manual Mode |
マニュアル
| 入力 of ComplexRI |
|---|
| Information of ATR-IR experiment |
| Control parameters of ComplexRI fitting |
| 出力 of ComplexRI |
|---|
| Stardard 出力 of ComplexRI |
| Download your results |
理論
| Calculated reflectance of ATR-IR from complex refractive index |
| How to Fit the ATR-IR spectra |
| Automatically determine the initial parameters in fitting procedure |
FAQ
1. How to cite ComplexRI
- If you found Complex is helpful, please cite the following references.
- ↑ 1.0 1.1 "Effect of Frequency-Dependent Fresnel Factor on the Vibrational Sum Frequency Generation Spectra for Liquid/Solid Interfaces" Lin Wang, Satoshi Nihonyanagi, Ken-ichi Inoue, Kei Nishikawa, Akihiro Morita, Shen Ye, Tahei Tahara, J. Phys. Chem. C, 123(25) 15665-15673 (2019).
- ↑ "Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I Quantitative Spectra" Ryo Murata, Ken-ichi Inoue, Lin Wang, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9794-9803 (2021).
- ↑ "Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy" Lin Wang, Ryo Murata, Ken-ichi Inoue, Shen Ye, and Akihiro Morita, J. Phys. Chem. B, 125(34), 9804-9810 (2021).