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Related Concept Videos

IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

4.2K
When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
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...
4.2K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

2.6K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
2.6K
Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

1.2K
The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
1.2K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

2.5K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
2.5K
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

27.7K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
27.7K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

1.6K
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
1.6K

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Tutorial: multivariate classification for vibrational spectroscopy in biological samples.

Camilo L M Morais1, Kássio M G Lima2, Maneesh Singh3

  • 1School of Pharmacy and Biomedical Sciences, University of Central Lancashire, Preston, UK. cdlmedeiros-de-morai@uclan.ac.uk.

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|June 20, 2020
PubMed
Summary
This summary is machine-generated.

This tutorial guides the analysis of vibrational spectroscopy data using multivariate classification. It details essential steps for creating accurate spectrochemical models for biological applications.

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Area of Science:

  • Biophysical techniques
  • Spectroscopy
  • Chemometrics

Background:

  • Vibrational spectroscopy (e.g., FTIR, Raman) analyzes light-matter interactions in biological samples.
  • Spectrochemical analysis offers cost-effective, non-destructive methods for disease screening, microbiology, and forensics.
  • Accurate analysis of complex biological spectrochemical data requires robust multivariate classification protocols.

Purpose of the Study:

  • To provide a tutorial for multivariate classification of vibrational spectroscopy data.
  • To highlight critical steps for developing practical spectrochemical analysis models.
  • To address the need for accurate and reliable classification in biological applications.

Main Methods:

  • The tutorial covers preprocessing, data selection, and feature extraction.
  • It details classification techniques including discriminant analysis and class-modeling.
  • Model validation is emphasized for ensuring reliability.

Main Results:

  • Deep learning algorithms are increasingly vital for complex spectrochemical datasets.
  • The presented steps are crucial for constructing practical spectrochemical analysis models.
  • The tutorial facilitates the development of fast, accurate, and reliable classification models.

Conclusions:

  • Multivariate classification is essential for analyzing biological spectrochemical data.
  • This tutorial provides a framework for building robust models for real-world applications.
  • Effective spectrochemical analysis models are fundamental for advancements in biological research and diagnostics.