PC 2D-COS: A Principal Component Base Approach to Two-Dimensional Correlation Spectroscopy
Related Experiment Video
Updated: Dec 28, 2025

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Julian Hniopek1,2, Michael Schmitt2, Jürgen Popp1,2
1Department of Spectroscopy/Imaging, Leibniz Institute of Photonic Technologies, Jena, Germany.
Abstract:
This paper introduces the newly developed principal component powered two-dimensional (2D) correlation spectroscopy (PC 2D-COS) as an alternative approach to 2D correlation spectroscopy taking advantage of a dimensionality reduction by principal component analysis. It is shown that PC 2D-COS is equivalent to traditional 2D correlation analysis while providing a significant advantage in terms of computational complexity and memory consumption. These features allow for an easy calculation of 2D correlation spectra even for data sets with very high spectral resolution or a parallel analysis of multiple data sets of 2D correlation spectra. Along with this reduction in complexity, PC 2D-COS offers a significant noise rejection property by limiting the set of principal components used for the 2D correlation calculation. As an example for the application of truncated PC 2D-COS a temperature-dependent Raman spectroscopic data set of a fullerene-anthracene adduct is examined. It is demonstrated that a large reduction in computational cost is possible without loss of relevant information, even for complex real world data sets.
More Related Videos
Related Concept Videos
2D NMR: Overview of Heteronuclear Correlation Techniques
2D NMR: Overview of Homonuclear Correlation Techniques
COSY90 is the standard two-dimensional (2D) COSY experiment that...
2D NMR: Homonuclear Correlation Spectroscopy (COSY)
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Two-Dimensional (2D) NMR: Overview
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...

