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Spectroscopy Journal

Spectroscopy Journal is an international, peer-reviewed, open access journal on all aspects of spectroscopy published quarterly online by MDPI.

All Articles (68)

In PAC spectroscopy, hyperfine interactions of a radioactive probe nucleus with its surroundings are measured, providing information about the local atomic structure and dynamics at the probe site. In the so-called fast reorientation time regime for fluctuating nuclear quadrupole interactions (NQIs), the PAC signal is an exponentially decaying function, with decay constant λ depending on both the hyperfine interaction and dynamics. For a molecular system in solution, dynamics may originate from Brownian molecular tumbling (rotational diffusion) with rotational correlation time τc and from local dynamics at the probe site, occurring at a characteristic time scale τloc. The τc and the τloc cannot be discriminated in a single PAC spectrum; however, assuming that they scale differently with viscosity and temperature, a series of experiments in which these parameters are varied may allow for discrimination of τc and the τloc. Three models are presented for the effect of dynamics on the PAC signal: (1) the Stokes–Einstein–Debye model with linear scaling of λ with viscosity ξ; (2) a more general model presenting a power law scaling of λ with (ξ/ξ0)n; and (3) a model that includes rotational and local dynamics leading to an expression for λ that scales with ξ/(ξ + c), where c is a constant that depends on temperature, molecular volume, and τloc. These models may serve as different approaches to analyze PAC data and their dependence on temperature and solvent viscosity in the fast reorientation time regime, and they can be applied to design experiments for optimal discrimination of global rotational diffusion and local dynamics at the probe site.

2 December 2025

Exponential decay rate of the PAC signal, λ, versus viscosity ξ for selected values of the exponent n of the power-law model (Panel A) and for selected values of c in the model that includes both global Brownian tumbling and local dynamics (Panel B). Pure linear scaling described by the SED model corresponds to a line with slope 1 in both panels, and it equals the special case n = 1 in Panel A. Values of b are selected to maintain constant V and T with values of 100 Å3 and 20 °C along with ξ0 = 1 mPa·s to generate the curves shown. Values of λ and ξ are scaled by their respective reference values, λ0 and ξ0, and c is also scaled by ξ0. The range of values of ξ were selected to represent those that are typically achievable in aqueous solution by addition of sucrose. Note that λ is not the Brownian tumbling rate, but the decay rate of the PAC signal.

Coal Quality Analysis Based on Laser-Induced Breakdown Spectroscopy

  • Rongzhou Zhang,
  • Syed Zaheer Ud Din and
  • Chunling Dang
  • + 6 authors

The study presents a novel approach that integrates laser-induced breakdown spectroscopy (LIBS) data with machine learning algorithms for the rapid evaluation of coal quality. The developed framework enables the determination of three critical parameters: Ash Content (Aad), Carbon Content (Cd), Sulfur Content (Stad). The experimental implementation utilized an optimized dataset to construct and evaluate the predictive model. The LIBS prototype system enables spectral data acquisition under controlled experimental conditions. Data preprocessing is carried out by systematically removing background interference and substrate effects using adaptive filtering techniques. Characteristic emission peaks corresponding to target elements are identified through multivariate analysis, and Partial Least Squares Regression (PLSR) serves as the core algorithm for analysis. Systematic iterative optimization of multivariate preprocessing parameters and adaptive peak selection strategies yields substantial improvements in both predictive accuracy and computational efficiency, with determination coefficients (R2 > 0.90) demonstrated for all target analytes. This enhanced accuracy validates the viability of LIBS as a robust alternative to conventional analytical methods for coal composition analysis. The LIBS demonstrates substantial advantages in coal quality assessment, thereby enhancing the overall efficiency of both coal extraction and quality evaluation processes.

1 December 2025

Schematic diagram of a typical LIBS system.

Biological clusters, encompassing proteins, nucleic acids, and lipids, represent functional assemblies that underpin cellular physiology and contribute to disease pathogenesis. Their detection and characterization remain technically challenging due to their multistep, heterogeneous, and often transient nature. Fluorescence correlation spectroscopy (FCS) has become a powerful tool for quantifying particle numbers, diffusion states, and brightness changes, thereby providing direct insights into finite molecular assemblies. Applications include diverse oligomers and complexes of proteins, lipids, and nucleic acids, underscoring both physiological and pathological relevance. Recent methodological extensions—including multi-color cross-correlation FCS, image- and super-resolution-based approaches, and brightness analyses—have expanded the capacity to resolve complex molecular interactions. Transient state (TRAST) monitoring provides additional sensitivity to photophysical state transitions of fluorophores and to their physicochemical environments. Looking ahead, integration with AI promises to lower technical barriers and accelerate broader adoption. This review highlights the conceptual framework, recent advances, and future opportunities of FCS in probing biological clusters and aggregates.

5 November 2025

Confocal FCS. (Left) Confocal observation volume formed at the focal point of the objective lens and the passage of monomers or oligomers (or soluble aggregates) through it. Fluorescence molecules are excited and emit fluorescence only within the confocal observation volume. (Middle) Example of photon arrival time records measured when fluorescent molecules traverse the confocal observation volume, where each detected photon is counted as a digital signal (0 or 1). (Right) Example of an autocorrelation function, G(τ), calculated from photon arrival times. τ denotes lag time.

Fumarate, succinate, maleate, dihydroxyfumarate, D–tartarate, L–tartarate, DL–tartarate, L-malate, D-malate, oxaloacetate, citrate, and DL-isocitrate in the 5–100 μM concentration range were incubated in 12.5 mM HEPES/25 mM TRIS base containing 200 μM Eu3+–tetracycline and 60% (v/v) formamide (pH unadjusted). After 30 min of incubation, they were separated at 4 °C by capillary electrophoresis utilizing laser-induced luminescence detection with 12.5 mM HEPES/25 mM TRIS base containing 60% formamide as the running buffer. All analytes yielded peaks, with the exception of fumarate, succinate, and maleate. L-Malate was detected down to 100 nM. The main component of this study was the analysis of malate. The objective was to develop a stereoselective methodology for the detection of L-malate. This was achieved by varying the formamide concentration and separation temperature. When the temperature was increased to 22 °C and the formamide concentration decreased to 40%, the sensitivity for L-malate was diminished about 10-fold, but that for D-malate was eliminated. This combination of conditions allowed for the stereospecific analysis of L-malate.

4 November 2025

Structures of succinate and its derivatives, citrate, and isocitrate.

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Spectrosc. J. - ISSN 2813-446X