PCMW2D

Perturbation-Correlation Moving-Window Two-Dimensional (PCMW2D) Correlation Spectroscopy

Computational calculation using the 2DShige software

(1) Prepare a csv formatted file which can be open by 2DShige software.

The first column (yellow cells) should be spectral variables (e.g., wavenumber, wavelength, etc.).

The first row (blue cells) should be perturbation variables (e.g., time, temperature, etc.).

Spectral data (e.g., absorbance, emission intensity, etc.) should be placed in the cells between the spectral variables and the perturbation variables (orange cells).

The cell at R1C1 (white cell) must be empty.

(2) Create a new row between 1st and 2nd rows. Copy perturbation variables from the 1st row. Paste the perturbation variables into the new created row. Input a certain number in the R2C1 cell (purple), here, R2C1 = 999, since the spectral variable starts from 1000 (R3C1) with increment by 1. This value (R2C1) depends on the spectral variables.

Following illustration depicts an image of the spread sheet for the PCMW2D correlation analysis. Perturbation variables colored by blue are located at 999.

(3) Start the 2DShige software, and open the created data file.

(4) menu > process > moving window

(5) slice at = 999 (the number in the R2C1 cell).

(6) click save button, and then you can save correlations data into a csv formatted file.

Publications (Theory)

Perturbation-Correlation Moving-Window Two-Dimensional Correlation Spectroscopy

Shigeaki Morita, Hideyuki Shinzawa, Isao Noda, Yukihiro Ozaki

Applied Spectroscopy, 60, 398-406, (2006).

Computational Simulations and a Practical Application of Moving-Window Two-Dimensional Correlation Spectroscopy

Shigeaki Morita, Hideyuki Shinzawa, Roumiana Tsenkova, Isao Noda, Yukihiro Ozaki

Journal of Molecular Structure, 799, 111-120, (2006).

Effect of Band Position Shift on Moving-Window Two-Dimensional Correlation Spectroscopy

Shigeaki Morita, Hideyuki Shinzawa, Isao Noda, Yukihiro Ozaki

Journal of Molecular Structure, 799, 16-22, (2006).

Effect of the Window Size in Moving-Window Two-Dimensional Correlation Analysis

Hideyuki Shinzawa, Shigeaki Morita, Isao Noda, Yukihiro Ozaki

Journal of Molecular Structure, 799, 28-33, (2006).

Phase Angle Description of Perturbation Correlation Analysis and Its Application to Time-Resolved Infrared Spectra

Shigeaki Morita, Masaru Tanaka, Isao Noda, Yukihiro Ozaki

Applied Spectroscopy, 61, 867-872, (2007).

Effect of Baseline Drift on Perturbation-Correlation Moving-Window Two-Dimensional Correlation Spectroscopy

Shigeaki Morita, Kuniyuki Kitagawa

Vibrational Spectroscopy, 60, 217-219, (2012).

Publications (Application)

Study on Temperature-Dependent Changes in Hydrogen Bonds in Cellulose Iβ by Infrared Spectroscopy with Perturbation-Correlation Moving-Window Two-Dimensional Correlation Spectroscopy

Akihiko Watanabe, Shigeaki Morita, Yukihiro Ozaki

Biomacromolecules, 7, 3164-3170, (2006).

Temperature-Dependent Changes in Hydrogen Bonds in Cellulose Iα Studied by Infrared Spectroscopy in Combination with Perturbation-Correlation Moving-Window Two-Dimensional Correlation Spectroscopy: Comparison with Cellulose Iβ

Akihiko Watanabe, Shigeaki Morita, Yukihiro Ozaki

Biomacromolecules, 8, 2969-2975, (2007).

Thermal Degradation of Poly(3-hydroxybutyrate) and Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) in Nitrogen and Oxygen Studied by Thermogravimetric-Fourier Transformation Infrared Spectroscopy

Christian Vogel, Shigeaki Morita, Harumi Sato, Isao Noda, Yukihiro Ozaki, Heinz W. Siesler

Applied Spectroscopy, 61, 755-764, (2007).

Perturbation-Correlation Moving-Window 2D Correlation Analysis of Temperature-Dependent Infrared Spectra of a Poly(vinyl alcohol) Film

Shigeaki Morita, Kuniyuki Kitagawa, Isao Noda, Yukihiro Ozaki

Journal of Molecular Structure, 883-884, 181-186, (2008).

Variable-Temperature FT-IR Spectroscopic Investigations of Poly(3-hydroxyalkanoates) and Perturbation-Correlation Moving-Window 2D Correlation Analysis I. Study of non-annealed and annealed Poly(3-hydroxybutyrate) Homopolymer

Miriam Unger, Shigeaki Morita, Harumi Sato, Yukihiro Ozaki, Heinz W. Siesler

Applied Spectroscopy, 63, 1027-1033, (2009).

Variable-Temperature FT-IR Spectroscopic Investigations of Poly(3-hydroxyalkanoates) and Perturbation-Correlation Moving-Window 2D Correlation Analysis II. Study of Poly(ε-caprolactone) Homopolymer and a Poly(3-hydroxybutyrate)/Poly(ε-caprolactone) Blend

Miriam Unger, Shigeaki Morita, Harumi Sato, Yukihiro Ozaki, Heinz W. Siesler

Applied Spectroscopy, 63, 1034-1040, (2009).

Temperature-Dependent Structure Changes in Nafion Ionomer Studied by PCMW2D IR Correlation Spectroscopy

Shigeaki Morita, Kuniyuki Kitagawa

Journal of Molecular Structure, 974, 56-59, (2010).