「En/ComplexRI」の版間の差分
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==Developing history== | ==Developing history== | ||
The development was done in the lab of computational molecular science at Tohoku University. | The development was done in the lab of computational molecular science at Tohoku University. | ||
The main code was first developed by Dr. Wang in 2019 when he investigated the dispersion of Fresnel factor in electrode/electrolyte interfaces. <ref name = "ref1" /> In 2020, Mr. Murata further extended the code and generated a complex refractive index database with about 20 commonly used liquids in SFG studies. <ref name = "ref2" /> Dr. 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 Mr. kamimura under the supervise of Dr. Wang and Prof. Morita. The automatic fitting procedure is updated. | The main code was first developed by Dr. Wang in 2019 when he investigated the dispersion of Fresnel factor in electrode/electrolyte interfaces. <ref name = "ref1" /> In 2020, Mr. Murata further extended the code and generated a complex refractive index database with about 20 commonly used liquids in SFG studies. <ref name = "ref2" /> Dr. 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 Mr. kamimura under the supervise of Dr. Wang and Prof. Morita. The automatic fitting procedure is updated. | ||
2021年12月21日 (火) 09:11時点における版
| Index |
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| Overview |
| Production |
| Tutorial |
| Manual |
| Internal processing |
| FAQ |
Overview
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 output 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.
Developing history
The development was done in the lab of computational molecular science at Tohoku University.
The main code was first developed by Dr. Wang in 2019 when he investigated the dispersion of Fresnel factor in electrode/electrolyte interfaces. [1] In 2020, Mr. Murata further extended the code and generated a complex refractive index database with about 20 commonly used liquids in SFG studies. [2] Dr. 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 Mr. kamimura under the supervise of Dr. Wang and Prof. Morita. The automatic fitting procedure is updated.
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).
Tutorial
| Examples to use ComplexRI |
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| Tutorial01： Automatic Mode |
| Tutorial02： Manual Mode |
Manual
| Input of ComplexRI |
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| Information of ATR-IR experiment |
| Control parameters of ComplexRI fitting |
| Output of ComplexRI |
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| Stardard output of ComplexRI |
| Download your results |
Internal processing
| index（Internal peocessing） |
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| explanation01：How to fit the Reflectance spectra |
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FAQ
- 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).