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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
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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...
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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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The non-destructive nature and ability to provide valuable chemical information make IR spectroscopy a versatile technique with broad applications in various scientific and industrial fields. IR spectroscopy is commonly used to identify and characterize organic and inorganic compounds. It provides information about the functional groups present in a molecule and the bonding between atoms. This helps in the structural elucidation of compounds during organic synthesis, pharmaceutical research,...
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Accuracy improvement of quantitative analysis in VIS-NIR spectroscopy using the GKF-WTEF algorithm.

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    A new Gaussian kernel function-wavelet transform feature extraction (GKF-WTEF) algorithm effectively suppresses external interference in visible-near-infrared (VIS-NIR) spectroscopy. This method significantly improves the accuracy of quantitative spectral analysis.

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    Area of Science:

    • Spectroscopy
    • Chemometrics
    • Signal Processing

    Background:

    • Visible-near-infrared (VIS-NIR) spectroscopy is vital for spectral analysis, but extracting effective information is challenging due to external interference.
    • Existing methods struggle to suppress noise and improve quantitative analysis accuracy in VIS-NIR spectral data.

    Purpose of the Study:

    • To develop a novel algorithm, Gaussian kernel function-wavelet transform feature extraction (GKF-WTEF), for enhanced information extraction in VIS-NIR spectroscopy.
    • To suppress external interference and improve the accuracy of quantitative analysis in spectral data.

    Main Methods:

    • Developed the GKF-WTEF algorithm optimizing wavelet function type, decomposition level, and Gaussian kernel parameters using root-mean-square error of the prediction set (RMSEP).
    • Utilized partial least-squares regression for model establishment and Newton's method for parameter optimization.
    • Applied Hadamard product for feature extraction and reconstructed spectral data.

    Main Results:

    • The GKF-WTEF algorithm effectively suppressed external interference from polyvinyl chloride containers on spectral data.
    • Quantitative analysis of India-ink in mixed solutions showed improved accuracy, with low RMSEP and average relative error.
    • Demonstrated the algorithm's capability to enhance spectral data quality for accurate analysis.

    Conclusions:

    • The Gaussian-wavelet transform feature extraction algorithm is an effective pretreatment method for VIS-NIR spectroscopy.
    • The GKF-WTEF algorithm satisfactorily suppresses external interference, leading to improved analytical accuracy.
    • This approach offers a robust solution for enhancing quantitative analysis in complex spectral datasets.