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IR Frequency Region: Fingerprint Region01:03

IR Frequency Region: Fingerprint Region

2.3K
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...
2.3K
Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

7.2K
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...
7.2K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.7K
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.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.7K
IR Spectrum Peak Intensity: Dipole Moment01:20

IR Spectrum Peak Intensity: Dipole Moment

1.8K
The dipole moment of a bond is the product of the partial charge on either atom and the distance between them. Dipole moments influence the efficiency of IR absorption and the peak intensity. When a bond with a dipole moment is placed in an electric field, the direction of the field determines if the bond is compressed or stretched. Electromagnetic radiation consists of an electric field component that rapidly reverses direction. It follows that polar bonds are alternately stretched and...
1.8K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

3.6K
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...
3.6K
IR Spectrum Peak Intensity: Amount of IR-Active Bonds00:55

IR Spectrum Peak Intensity: Amount of IR-Active Bonds

1.3K
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...
1.3K

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Related Experiment Video

Updated: Mar 28, 2026

O-cresol Concentration Online Measurement Based On Near Infrared Spectroscopy Via Partial Least Square Regression
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O-cresol Concentration Online Measurement Based On Near Infrared Spectroscopy Via Partial Least Square Regression

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[Study on an Algorithm for Near Infrared Singular Sample Identification Based on Strong Influence Degree].

Zhao-na Wu, Xiang-qian Ding, Hui-li Gong

    Guang Pu Xue Yu Guang Pu Fen Xi = Guang Pu
    |January 1, 2016
    PubMed
    Summary

    This study introduces a new algorithm for identifying singular samples in near-infrared spectroscopy, improving accuracy and practicality. The method enhances data analysis by reducing reliance on subjective thresholds, leading to more stable and predictive models.

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    Area of Science:

    • Analytical Chemistry
    • Chemometrics
    • Spectroscopy

    Context:

    • Accurate quantitative and qualitative modeling in near-infrared (NIR) spectroscopy relies on effective sample selection and singular sample identification.
    • Existing methods for singular sample detection often depend on data-center estimates and require subjective thresholding, limiting their accuracy and practical application.

    Purpose:

    • To address the limitations of current singular sample recognition methods in NIR spectroscopy.
    • To develop and validate a novel algorithm for singular sample identification based on strong influence degree, reducing dependence on data-center estimates and artificial thresholds.

    Summary:

    • The proposed algorithm improves upon the Leverage value metric by incorporating a 'strong influence degree' to enhance singular sample identification.
    • It introduces an automatic thresholding method using the statistical concept of 'jump degree' to objectively distinguish singular samples.
    • Validation involved comparing the algorithm against Mahalanobis distance and Leverage-Spectral residual methods for Nicotine quantification using partial least squares (PLS), evaluating model performance with RMSECV, r, and RMSEP.

    Impact:

    • The new algorithm significantly enhances the accuracy of singular sample identification compared to existing methods.
    • It leads to improved quantitative modeling of NIR data, evidenced by lower Root Mean Square Error of Cross Validation (RMSECV) and Root Mean Square Error of Prediction (RMSEP), and a higher Correlation Coefficient (r).
    • The method contributes to increased model stability and prediction ability in NIR spectroscopy applications.