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Related Concept Videos

Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

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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.
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IR Frequency Region: X–H Stretching01:24

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In IR spectroscopy, signals produced by the X−H bonds (such as C−H, O−H, or N−H) can be observed in the frequency range of  2700–4000 cm–1. The C−H stretching vibration forms sharp bands in the region 2850–3000 cm–1. The presence of the O−H stretching vibration leads to the forming of an absorption band in the frequency range 3650–3200 cm−1. At the same time, N−H stretching can be confirmed by absorption bands in...
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IR Spectrometers01:25

IR Spectrometers

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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...
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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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.
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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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IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

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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...
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Robust Wavelength Selection Using Filter-Wrapper Method and Input Scaling on Near Infrared Spectral Data.

Divo Dharma Silalahi1, Habshah Midi2,3, Jayanthi Arasan2,3

  • 1SMART Research Institute, PT. SMART TBK, Pekanbaru 28289, Riau, Indonesia.

Sensors (Basel, Switzerland)
|September 9, 2020
PubMed
Summary

A new wavelength selection method, modified VIP-MCUVE, improves Near Infrared Spectroscopy (NIRS) model accuracy and interpretability by effectively removing irrelevant wavelengths from complex datasets.

Keywords:
near infrared spectral datapartial least squaresrobust statisticsscalinguninformative variable eliminationsvariable importance in projectionvariable selection

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Area of Science:

  • Vibrational Spectroscopy
  • Chemometrics
  • Machine Learning for Spectroscopy

Background:

  • Near Infrared Spectroscopy (NIRS) generates large datasets, posing challenges in extracting relevant wavelengths for accurate chemical analysis.
  • Irrelevant wavelengths in multivariate calibration models, like Partial Least Square Regression (PLSR), reduce accuracy and robustness.
  • Existing PLSR methods lack standardized procedures for effective wavelength selection.

Purpose of the Study:

  • To introduce a novel, robust wavelength selection procedure, modified VIP-MCUVE (mod-VIP-MCUVE), for NIRS data analysis.
  • To enhance model interpretability, computational efficiency, and predictive accuracy in chemometric models.
  • To address the challenge of irrelevant wavelength inclusion in multivariate calibration.

Main Methods:

  • Developed the modified VIP-MCUVE (mod-VIP-MCUVE) using a Filter-Wrapper approach and input scaling.
  • Integrated modified Variable Importance in Projection (VIP) and modified Monte Carlo Uninformative Variable Elimination (MCUVE) for scale matrix calculation.
  • Utilized orthogonal components of Partial Least Square (PLS) and robust reliability coefficients for variable selection.

Main Results:

  • The proposed mod-VIP-MCUVE method demonstrated superior performance compared to classical VIP, MCUVE, and autoscaling in PLSR.
  • Evaluated using artificial data via Monte Carlo simulation and real NIRS data from oil palm fruit mesocarp.
  • The method successfully improved model interpretability and accuracy while being computationally efficient.

Conclusions:

  • The mod-VIP-MCUVE procedure offers significant advantages for wavelength selection in NIRS data analysis.
  • This method enhances the accuracy and interpretability of chemometric models derived from spectral data.
  • It provides a robust solution for managing complex spectral datasets in vibrational spectroscopy.