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UV–Vis Spectrometers01:14

UV–Vis Spectrometers

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The absorbance of UV and visible (UV–visible) radiations is measured using a UV–visible spectrophotometer. Deuterium lamps, which emit UV radiation, and tungsten lamps, which produce radiation in the visible region, are used as light sources in UV–visible spectrophotometers. A monochromator or prism is used for diffraction grating, i.e., to split the incoming radiation into different wavelengths. A system of slits is used to focus the desired wavelength on the sample cell.
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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

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Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

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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...
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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

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The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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NMR Spectroscopy: Chemical Shift Overview01:15

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The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
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Changeable moving window-standard normal variable transformation for visible-NIR spectroscopic analyses.

Kunping Chi1, Jiarui Lin1, Min Chen1

  • 1Department of Optoelectronic Engineering, Jinan University, Huangpu Road West 601, Tianhe District, Guangzhou 510632, China.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|December 7, 2023
PubMed
Summary
This summary is machine-generated.

The changeable moving window-standard normal variable (CMW-SNV) method improves spectral correction for visible-near-infrared (Vis-NIR) analysis. CMW-SNV enhances accuracy in quantitative and qualitative analysis, outperforming traditional SNV methods.

Keywords:
Changeable moving window-standard normal variableCorn meal moisture analysisEquidistant combination and wavelength step-by-step phase-outIdentification of authenticity of rice seedsSoil organic matter analysis

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Chemometrics

Background:

  • Visible-near-infrared (Vis-NIR) spectroscopy is widely used for chemical analysis.
  • Standard Normal Variable (SNV) correction is a common preprocessing technique to reduce scattering effects.
  • Limitations of global SNV correction include potential spectral discontinuities and loss of local information.

Purpose of the Study:

  • To introduce and validate the Changeable Moving Window-Standard Normal Variable (CMW-SNV) method as an improvement over classical SNV.
  • To compare the performance of CMW-SNV with SNV and Equal Segmentation SNV (ES-SNV) for spectral correction.
  • To optimize CMW-SNV using wavelength selection methods for enhanced analytical model performance.

Main Methods:

  • Development of the CMW-SNV algorithm based on local linearity assumption.
  • Application of CMW-SNV, SNV, and ES-SNV to visible-near-infrared (Vis-NIR) spectral data.
  • Establishment of Partial Least Squares (PLS) and Partial Least Squares-Discriminant Analysis (PLS-DA) models using corrected spectra.
  • Optimization of CMW-SNV by selecting the window size (m) and applying Equidistant Combination (EC) and Wavelength Step-by-step Phase-out (WSP) for wavelength selection.

Main Results:

  • CMW-SNV significantly improved PLS models for soil organic matter quantification (26.4% SEPM decrease) and corn meal moisture (6.6% SEPM decrease) compared to global SNV.
  • CMW-SNV enhanced PLS-DA for rice seed identification, increasing recognition accuracy by 2.1% (RARM).
  • CMW-SNV models consistently performed better than or equal to ES-SNV models, maintaining spectral continuity.

Conclusions:

  • CMW-SNV is a localized and effective improvement over global SNV, preserving spectral continuity.
  • The CMW-SNV method, with optimized window size and wavelength selection, provides superior spectral correction for Vis-NIR analysis.
  • CMW-SNV demonstrates robust performance in both quantitative and qualitative analyses across diverse datasets.