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Related Concept Videos

IR Frequency Region: Fingerprint Region01:03

IR Frequency Region: Fingerprint Region

IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the C=O, C=N, and C=C occur between 1600–1850 cm−1.
The...
Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

When electromagnetic radiation passes through a material, atoms or molecules transition from a lower to a higher energy state by absorbing radiation corresponding to the energy difference between the two states. The absorption of infrared (IR) radiation causes transitions between vibrational energy levels in a molecule. Therefore, IR spectroscopy is a useful analytical tool for determining the molecular structure of molecules.
Different compounds display unique properties due to their...
IR Spectrum01:19

IR Spectrum

When infrared (IR) radiation passes through a molecule, the bonds stretch or bend by absorbing the radiation. This absorption creates the molecule's absorption spectrum, which is the plot of its percentage transmittance versus wavenumber.
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0% (complete...
IR Spectrometers01:25

IR Spectrometers

There are two main infrared (IR) spectrophotometers: dispersive IR spectrometers and Fourier transform infrared (FTIR) spectrometers. In a dispersive IR spectrometer, a beam of infrared radiation produced by a hot wire is divided into two parallel equal-intensity beams using mirrors. One beam passes through the sample, while another is a reference beam. The beams then move through the monochromator, which separates the radiations into a continuous spectrum of different frequencies. The...
IR Spectrum Peak Intensity: Amount of IR-Active Bonds00:55

IR Spectrum Peak Intensity: Amount of IR-Active Bonds

When infrared radiation is passed through a molecule, absorption occurs if the molecule's vibration leads to a substantial change in its bond dipole moment. Transitions between vibrational energy levels, typically corresponding to infrared frequencies (4000–400 cm−1), allow absorption if the vibration significantly alters the dipole moment, making the molecule infrared active. The molecular bonds have different stretching and bending vibrations, resulting in various peaks with varying...
Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview01:13

Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview

Attenuated total reflectance (ATR) infrared spectroscopy is a powerful analytical technique used to study the composition of materials. It is widely employed in chemistry, materials science, forensic science, and other fields where sample characterization is required. ATR has several advantages over traditional transmission IR spectroscopy, including the requirement of little to no sample preparation and the ability to analyze a wide range of samples.
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Biomolecular Detection employing the Interferometric Reflectance Imaging Sensor (IRIS)
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Published on: May 3, 2011

Pattern recognition assisted infrared library searching.

Barry K Lavine1, Kadambari Nuguru, Nikhil Mirjankar

  • 1Department of Chemistry, Oklahoma State University, Stillwater, OK 74078, USA. bklab@chem.okstate.edu

Applied Spectroscopy
|July 26, 2012
PubMed
Summary
This summary is machine-generated.

Pattern recognition methods enhance infrared (IR) spectral library searching. Wavelet transforms and genetic algorithms identify functional groups, improving the efficiency of IR data analysis.

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Area of Science:

  • Spectroscopy and Analytical Chemistry
  • Computational Chemistry and Cheminformatics

Background:

  • Infrared (IR) spectral library searching is crucial for identifying unknown compounds.
  • Existing methods can be computationally intensive, especially for large spectral libraries.
  • Accurate identification of functional groups is key to efficient spectral matching.

Purpose of the Study:

  • To develop efficient search prefilters for infrared (IR) library searching.
  • To improve the speed and accuracy of IR spectral matching using pattern recognition.
  • To enable the use of more sophisticated analysis algorithms by reducing library size.

Main Methods:

  • A two-step pattern recognition procedure was employed for IR spectral analysis.
  • Wavelet packet transform was used to decompose spectra into characteristic coefficients.
  • A genetic algorithm was utilized to identify wavelet coefficients indicative of specific functional groups.

Main Results:

  • The developed prefilters successfully differentiated compounds based on functional groups, even in challenging cases like carboxylic acids.
  • The method effectively identified wavelet coefficients associated with carbonyl and hydroxyl functionalities.
  • The search prefilters demonstrated the ability to distinguish between similar chemical structures.

Conclusions:

  • Pattern recognition methods, specifically wavelet decomposition and genetic algorithms, offer a robust approach for IR spectral library searching.
  • These prefilters significantly enhance the efficiency of IR spectral matching by enabling targeted library subset selection.
  • The proposed technique facilitates the application of advanced analytical algorithms in IR spectroscopy.