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Body Fluids and Spectroscopic Techniques in Forensics: A Perfect Match?
摘要： Human body fluids are of great interest in forensics, due to the possibility to extract their genetic information. At the moment, there is the need to develop a non-destructive, rapid and user-friendly method for the detection and identification of the body fluids usually found at crime scenes: blood, semen, vaginal fluid, saliva, sweat and urine. In this review, the spectroscopic techniques used or being researched on this topic are discussed, taking into account their advantages, limitations and advances. Although, UV-Vis light sources are used worldwide in forensic laboratories for the location of body fluids, they are not selective enough to be confirmatory. HSI, FTIR and Raman spectroscopy seem to be suitable for the identification and discrimination of body fluids, though comprehensive research about some unsolved aspects must be performed first.
关键词： Semen,IR,Saliva,Raman spectroscopy,HSI,Vaginal fluid,UV-Vis,Blood,Body fluids
更新于2025-09-23 15:21:01
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Diffuse Reflectance Spectroscopy (Vis-Nir-Swir) as a Promising Tool for Blue Carbon Quantification in Mangrove Soils: A Case of Study in Tropical Semiarid Climatic Conditions
摘要： The assessment of the soil organic carbon (SOC) stocks in mangrove ecosystems is essential for coastal management activities seeking the mitigation of CO2 emissions. However, the wet chemical analysis conventionally used to quantify SOC may overestimate SOC content due to oxidation of reduced compounds. This work focused on the use of diffuse reflectance spectroscopy (DRS) for predicting SOC in mangrove forest areas. When used properly, DRS may be, in some cases, a more accurate and more efficient method for the determination of SOC in mangrove soils than conventional analytical approaches. Furthermore, variable selection may simplify and improve prediction accuracy, reducing collinearity in the dataset used and allowing better SOC quantification through more interpretable and robust models.
关键词： Tropical semiarid climatic conditions,Mangrove soils,Vis-NIR-SWIR,Blue Carbon,Diffuse reflectance spectroscopy
更新于2025-09-23 15:21:01
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Deep Learning for Optoelectronic Properties of Organic Semiconductors
摘要： Atomistic modeling of the optoelectronic properties of organic semiconductors (OSCs) requires a large number of excited-state electronic-structure calculations, a computationally daunting task for many OSC applications. In this work, we advocate the use of deep learning to address this challenge and demonstrate that state-of-the-art deep neural networks (DNNs) are capable of accurately predicting various electronic properties of an important class of OSCs, i.e., oligothiophenes (OTs), including their HOMO and LUMO energies, excited-state energies and associated transition dipole moments. Among the tested DNNs, SchNet shows the best performance for OTs of different sizes, achieving average prediction errors in the range of 20-80meV. We show that SchNet also consistently outperforms shallow feed-forward neural networks, especially in difficult cases with large molecules or limited training data. We further show that SchNet could predict the transition dipole moment accurately, a task previously known to be difficult for feed-forward neural networks, and we ascribe the relatively large errors in transition dipole prediction seen for some OT configurations to the charge-transfer character of their excited states. Finally, we demonstrate the effectiveness of SchNet by modeling the UV-Vis absorption spectra of OTs in dichloromethane and a good agreement is observed between the calculated and experimental spectra.
关键词： optoelectronic properties,organic semiconductors,transition dipole moment,SchNet,oligothiophenes,deep learning,UV-Vis absorption spectra
更新于2025-09-23 15:19:57
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Physicala??Chemical Properties of Self-Assembled Structures in Solution of Zinc Phthalocyanine and Bis-3-pentyl-PTCDI Derivative
摘要： For the first time, in this work, we succeed in synthesizing in solution a novel supramolecular self-assembled zinc phthalocyanine (ZnPc) and N,N′-bis(3-pentyl)-perylene-3,4,9,10-bis(dicarboximide) (bis-3-pentyl-PTCDI) system with improved light absorption and phosphorescence lifetime of the charge separated states up to 2.5 ms. Moreover, the structural and optical properties of undoped and doped with iodine ZnPc thin films were investigated by X-ray diffraction, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, Raman analysis, and UV?vis spectroscopy. Analysis of ZnPc:I2:bis-3-pentyl-PTCDI blend in a 2:1 ratio shows that sandwich complexes between them result in improved bulk properties as compared to those of the single-component systems.
关键词： light absorption,Fourier transform infrared spectroscopy,UV?vis spectroscopy,bis-3-pentyl-PTCDI,X-ray diffraction,supramolecular self-assembly,X-ray photoelectron spectroscopy,zinc phthalocyanine,phosphorescence lifetime,Raman analysis
更新于2025-09-23 15:19:57
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Optical properties and zeta potential of carbon quantum dots (CQDs) dispersed nematic liquid crystal 4a?2- heptyl-4-biphenylcarbonitrile (7CB)
摘要： In this work, carbon quantum dots (CQDS) of three concentrations 0.1, 0.2 and 0.5 wt% have been dispersed in nematic liquid crystal 4-Heptyl-4-biphenylcarbonitrile (7CB). The results on the optical properties and zeta potential of pure and CQDs dispersed nematic 7CB have been reported. It has been observed that the dispersion of CQDs in host nematic matrix induces quenching of photoluminescence and reduces the Ultra-Violet-Visible (UV–Vis) absorbance of pure nematic at a lower wavelength. From the result of fluorescence decay profile, the fluorescence life time of pristine and dispersed nematic systems have been obtained. No remarkable changes in nematic lifetime in the presence of CQDs have been observed, which confirm that no energy is transferred from nematic to CQDs. Further, it has been found that due to dispersion of CQDs the numerical values of zeta potential are increased for the dispersed systems with 0.1 and 0.2 wt% concentrations of CQDs as compared to pure 7 CB. This result demonstrates that the study of zeta potential provides useful information on the stability and aggregation of the CQDs dispersed nematic systems.
关键词： Carbon quantum dots,UV–Vis absorbance,Zeta potential,Nematic liquid crystal,Time resolved fluorescence
更新于2025-09-23 15:19:57
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Damage-free patterning of thermally sensitive CIGS thin-film solar cells: Can nanosecond pulses outperform ultrashort laser pulses?
摘要： Nanosecond pulses are usually not considered as a suitable candidate for low-damage processing of heat-sensitive materials due to high thermal effects and significant melt formation. Many studies have shown, that CIGS is thermally sensitive material and ultrashort lasers have been chosen as the primary source for the processing of CIGS cells. However, we report on the P3 scribing of CIGS thin-film solar cells with the ns pulse duration at the wavelength of 2.5 μm – a wavelength close to the mid-infrared region and compare the results with the ps pulses covering traditional wavelengths of 355 nm, 532 nm, 1064 nm, and 1342 nm. In our case, 6 ns pulses at 2.5 μm wavelength outperformed the picosecond laser sources operating at VIS and NIR wavelength range. The minimal P3 scribe conductivity of 4.7 mS/m was achieved for ns laser patterning, corresponding to simulated CIGS module efficiency loss of just 0.01%. We proposed that high absorption in the transparent conductive oxide - TCO efficiently shielded the underlying CIGS with only a fraction of energy reaching the back-contact. Finally, results show that nanosecond pulses can be as competitive as picosecond ones for P3 processing of high-efficiency CIGS devices.
关键词： CIGS,Nanosecond laser,Scribing,Picosecond laser,VIS and NIR wavelength range,Thin-film
更新于2025-09-23 15:19:57
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Photoconducting Devices with Response in the Visiblea??Near-Infrared Region Based on Neutral Ni Complexes of Aryl-1,2-dithiolene Ligands
摘要： Metal bis(1,2-dithiolene) complexes belonging to the class [Ni(Ar-edt)2]x? [Ar-edt2? = arylethylene-1,2-dithiolate; Ar = phenyl, (1x?), 2-naphthyl (2x?); x = 0 and 1] were fully characterized by NMR, UV?visible?near-infrared (UV?vis?NIR), diffuse reflectance, and FT-IR spectroscopy, as well as cyclic voltammetry and single-crystal X-ray diffraction analysis. These complexes have emerged as new photoconducting materials that allowed for the development of a prototype of photodetectors with response in the vis?NIR region. The photodetecting devices showed in some cases quantum efficiencies orders of magnitude higher than those of previously reported 1,2-dithiolene systems.
关键词： vis?NIR region,photoconducting materials,photodetectors,Metal bis(1,2-dithiolene) complexes,quantum efficiencies
更新于2025-09-23 15:19:57
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Spectroscopic Characterization of Emulsions Generated with a New Laser-Assisted Device
摘要： This paper presents a spectroscopic study of emulsions generated with a laser-assisted device. Fourier transform infrared (FTIR), Raman and UV–Vis–NIR reflectance spectra of emulsions, recorded before and after exposure to laser radiation were used to characterize the effect of laser irradiation. The paper also presents a comparison between the calculated IR spectra and the experimental FTIR spectra of an emulsion’s components. FTIR measurements allowed the identification of absorption bands specific to each of the emulsions’ components. Moreover, it enabled the observation of destabilization of the emulsion in real-time. Raman spectroscopy allowed the observation of the modifications at a molecular level, by identifying the vibrations of the representative functional groups and the polymerization of sodium tetradecyl sulfate (STS) molecules by analyzing the evolution of the carbonyl band. UV–Vis–NIR reflectance spectra of emulsions before and after exposure to laser radiation showed that the physical characteristics of the emulsions changed during irradiation—the dimensions of the droplets decreased, leading to an emulsion with a better time stability. These results proved that the employed spectroscopy techniques were powerful tools in emulsion analysis.
关键词： UV–Vis–NIR reflectance spectroscopy,FTIR spectroscopy,emulsion,Raman spectroscopy
更新于2025-09-23 15:19:57
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Substitution Effect on Near Infrared Absorbance Based Selective Fluoride Sensing of Indole Functionalized Thiourea Molecules
摘要： A series of six new symmetrically functionalized thiourea based indole conjugated ligands (S1–S6) are synthesized in good yields and their anion recognition/sensing ability in the solution as well as in solid state is explored. Chemosensors S1–S6 show selective colorimetric sensing of fluoride by stable NIR signatures at 942 nm, 956 nm, 825 nm, 890 nm, 948 nm, and 1160 nm with corresponding spectral shifts (Δλ) of 592 nm, 588 nm, 603 nm, 485 nm, 610 nm, and 800 nm by virtue of position, conjugation and electronic effect of different functional groups attached to indole unit. To the best of our knowledge the peak shift of a chemosensor by magnitude of 800 nm (from UV to NIR region) in the presence of fluoride represents the highest of its kind. The changes in absorption spectra in the presence of various anions follow the Hofmeister series of anions. All the chemosensors show a bathochromic shift in the absorption spectra of the ligands in the presence of acetate, benzoate, di-hydrogen phosphate and hydrogen pyrophosphate due to hydrogen bonding interactions with the indole and thiourea-NH groups. The single-crystal X-ray structures evidence in favour of planar structures of the free sensors (S1, S4, and S5) and strong hydrogen bonding interactions between phosphate anion and indole–thiourea NH groups.
关键词： X-ray diffraction,NMR titration,Fluorides,UV/Vis titration,Sensing
更新于2025-09-23 15:19:57
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Evaluation of Machine Learning Approaches to Predict Soil Organic Matter and pH Using vis-NIR Spectra
摘要： Soil organic matter (SOM) and pH are essential soil fertility indictors of paddy soil in the middle-lower Yangtze Plain. Rapid, non-destructive and accurate determination of SOM and pH is vital to preventing soil degradation caused by inappropriate land management practices. Visible-near infrared (vis-NIR) spectroscopy with multivariate calibration can be used to effectively estimate soil properties. In this study, 523 soil samples were collected from paddy ?elds in the Yangtze Plain, China. Four machine learning approaches—partial least squares regression (PLSR), least squares-support vector machines (LS-SVM), extreme learning machines (ELM) and the Cubist regression model (Cubist)—were used to compare the prediction accuracy based on vis-NIR full bands and bands reduced using the genetic algorithm (GA). The coef?cient of determination (R2), root mean square error (RMSE), and ratio of performance to inter-quartile distance (RPIQ) were used to assess the prediction accuracy. The ELM with GA reduced bands was the best model for SOM (SOM: R2 = 0.81, RMSE = 5.17, RPIQ = 2.87) and pH (R2 = 0.76, RMSE = 0.43, RPIQ = 2.15). The performance of the LS-SVM for pH prediction did not differ signi?cantly between the model with GA (R2 = 0.75, RMSE = 0.44, RPIQ = 2.08) and without GA (R2 = 0.74, RMSE = 0.45, RPIQ = 2.07). Although a slight increase was observed when ELM were used for prediction of SOM and pH using reduced bands (SOM: R2 = 0.81, RMSE = 5.17, RPIQ = 2.87; pH: R2 = 0.76, RMSE = 0.43, RPIQ = 2.15) compared with full bands (R2 = 0.81, RMSE = 5.18, RPIQ = 2.83; pH: R2 = 0.76, RMSE = 0.45, RPIQ = 2.07), the number of wavelengths was greatly reduced (SOM: 201 to 44; pH: 201 to 32). Thus, the ELM coupled with reduced bands by GA is recommended for prediction of properties of paddy soil (SOM and pH) in the middle-lower Yangtze Plain.
关键词： soil organic matter,paddy soil,vis-NIR spectra,pH,machine learning approaches
更新于2025-09-19 17:15:36