Relationship between reflectance and degree of polarization in the VNIR-SWIR: A case study on art paintings with polarimetric reflectance imaging spectroscopy.

We study the relationship between reflectance and the degree of linear polarization of radiation that bounces off the surface of an unvarnished oil painting. We design a VNIR-SWIR (400 nm to 2500 nm) polarimetric reflectance imaging spectroscopy setup that deploys unpolarized light and allows us to estimate the Stokes vector at the pixel level. We observe a strong negative correlation between the S0 component of the Stokes vector (which can be used to represent the reflectance) and the degree of linear polarization in the visible interval (average -0.81), while the correlation is weaker and varying in the infrared range (average -0.50 in the NIR range between 780 and 1500 nm, and average -0.87 in the SWIR range between 1500 and 2500 nm). By tackling the problem with multi-resolution image analysis, we observe a dependence of the correlation on the local complexity of the surface. Indeed, we observe a general trend that strengthens the negative correlation for the effect of artificial flattening provoked by low image resolutions.

Spectroscopic analysis of the sum-frequency response of the carbon-hydrogen stretching modes in collagen type I.

We studied the origin of the vibrational signatures in the sum-frequency generation (SFG) spectrum of fibrillar collagen type I in the carbon-hydrogen stretching regime. For this purpose, we developed an all-reflective, laser-scanning SFG microscope with minimum chromatic aberrations and excellent retention of the polarization state of the incident beams. We performed detailed SFG measurements of aligned collagen fibers obtained from rat tail tendon, enabling the characterization of the magnitude and polarization-orientation dependence of individual tensor elements Xijk2 of collagen's nonlinear susceptibility. Using the three-dimensional atomic positions derived from published crystallographic data of collagen type I, we simulated its Xijk2 elements for the methylene stretching vibration and compared the predicted response with the experimental results. Our analysis revealed that the carbon-hydrogen stretching range of the SFG spectrum is dominated by symmetric stretching modes of methylene bridge groups on the pyrrolidine rings of the proline and hydroxyproline residues, giving rise to a dominant peak near 2942 cm-1 and a shoulder at 2917 cm-1. Weak asymmetric stretches of the methylene bridge group of glycine are observed in the region near 2870 cm-1, whereas asymmetric CH2-stretching modes on the pyrrolidine rings are found in the 2980 to 3030 cm-1 range. These findings help predict the protein's nonlinear optical properties from its crystal structure, thus establishing a connection between the protein structure and SFG spectroscopic measurements.

A low-cost spectroscopic nutrient management system for Microscale Smart Hydroponic system.

Hydroponics offers a promising approach to help alleviate pressure on food security for urban residents. It requires minimal space and uses less resources, but management can be complex. Microscale Smart Hydroponics (MSH) systems leverage IoT systems to simplify hydroponics management for home users. Previous work in nutrient management has produced systems that use expensive sensing methods or utilized lower cost methods at the expense of accuracy. This study presents a novel inexpensive nutrient management system for MSH applications that utilises a novel waterproofed, IoT spectroscopy sensor (AS7265x) in a transflective application. The sensor is submerged in a hydroponic solution to monitor the nutrients and MSH system predicts the of nutrients in the hydroponic solution and recommends an adjustment quantity in mL. A three-phase model building process was carried out resulting in significant MLR models for predicting the mL, with an R2 of 0.997. An experiment evaluated the system's performance using the trained models with a 30-day grow of lettuce in a real-world setting, comparing the results of the management system to a control group. The sensor system successfully adjusted and maintained nutrient levels, resulting in plant growth that outperformed the control group. The results of the models in actual deployment showed a strong, significant correlation of 0.77 with the traditional method of measuring the electrical conductivity of nutrients. This novel nutrient management system has the potential to transform the way nutrients are monitored in hydroponics. By simplifying nutrient management, this system can encourage the adoption of hydroponics, contributing to food security and environmental sustainability.

Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl b derivate.

We investigate how electronic excitations and subsequent dissipative dynamics in the water soluble chlorophyll-binding protein (WSCP) are connected to features in two-dimensional (2D) electronic spectra, thereby comparing results from our theoretical approach with experimental data from the literature. Our calculations rely on third-order response functions, which we derived from a second-order cumulant expansion of the dissipative dynamics involving the partial ordering prescription, assuming a fast vibrational relaxation in the potential energy surfaces of excitons. Depending on whether the WSCP complex containing a tetrameric arrangement of pigments composed of two dimers with weak excitonic coupling between them binds the chlorophyll variant Chl a or Chl b, the resulting linear absorption and circular dichroism spectra and particularly the 2D spectra exhibit substantial differences in line shapes. These differences between Chl a WSCP and Chl b WSCP cannot be explained by the slightly modified excitonic couplings within the two variants. In the case of Chl a WSCP, the assumption of equivalent dimer subunits facilitates a reproduction of substantial features from the experiment by the calculations. In contrast, for Chl b WSCP, we have to assume that the sample, in addition to Chl b dimers, contains a small but distinct fraction of chemically modified Chl b pigments. The existence of such Chl b derivates has been proposed by Pieper et al. [J. Phys. Chem. B 115, 4042 (2011)] based on low-temperature absorption and hole-burning spectroscopy. Here, we provide independent evidence.

Influence mechanism of the temporal duration of laser irradiation on photoacoustic technique: a review.

Significance: In the photoacoustic (PA) technique, the laser irradiation in the time domain (i.e., laser pulse duration) governs the characteristics of PA imaging-it plays a crucial role in the optical-acoustic interaction, the generation of PA signals, and the PA imaging performance. Aim: We aim to provide a comprehensive analysis of the impact of laser pulse duration on various aspects of PA imaging, encompassing the signal-to-noise ratio, the spatial resolution of PA imaging, the acoustic frequency spectrum of the acoustic wave, the initiation of specific physical phenomena, and the photothermal-PA (PT-PA) interaction/conversion. Approach: By surveying and reviewing the state-of-the-art investigations, we discuss the effects of laser pulse duration on the generation of PA signals in the context of biomedical PA imaging with respect to the aforementioned aspects. Results: First, we discuss the impact of laser pulse duration on the PA signal amplitude and its correlation with the lateral resolution of PA imaging. Subsequently, the relationship between the axial resolution of PA imaging and the laser pulse duration is analyzed with consideration of the acoustic frequency spectrum. Furthermore, we examine the manipulation of the pulse duration to trigger physical phenomena and its relevant applications. In addition, we elaborate on the tuning of the pulse duration to manipulate the conversion process and ratio from the PT to PA effect. Conclusions: We contribute to the understanding of the physical mechanisms governing pulse-width-dependent PA techniques. By gaining insight into the mechanism behind the influence of the laser pulse, we can trigger the pulse-with-dependent physical phenomena for specific PA applications, enhance PA imaging performance in biomedical imaging scenarios, and modulate PT-PA conversion by tuning the pulse duration precisely.

Spectral Reflectance Measurements.

This chapter provides a methodology for evaluating plant health and leaf characteristics using spectral reflectance. It provides a step-by-step guide to using spectrometers for high-resolution point measurements of leaf spectral reflectance and multispectral imaging for capturing spatial data, emphasizing the importance of consistent measurement conditions. The chapter further explores the intricacies of multispectral imaging, including calibration, data collection, and image processing. Finally, this chapter delves into the application of various spectral indices for the quantification of key traits such as pigment content, the status of the xanthophyll cycle, water content, and how to identify spectral regions of interest for further research and development. Serving as a guide for researchers and practitioners in plant science, this chapter provides a straightforward framework for plant health assessment using spectral reflectance.

Non-Invasive Alcohol Concentration Measurement Using a Spectroscopic Module: Outlook for the Development of a Drunk Driving Prevention System.

Alcohol acts as a central nervous system depressant and falls under the category of psychoactive drugs. It has the potential to impair vital bodily functions, including cognitive alertness, muscle coordination, and induce fatigue. Taking the wheel after consuming alcohol can lead to delayed responses in emergency situations and increases the likelihood of collisions with obstacles or suddenly appearing objects. Statistically, drivers under the influence of alcohol are seven times more likely to cause accidents compared to sober individuals. Various techniques and methods for alcohol measurement have been developed. The widely used breathalyzer, which requires direct contact with the mouth, raises concerns about hygiene. Methods like chromatography require skilled examiners, while semiconductor sensors exhibit instability in sensitivity over measurement time and has a short lifespan, posing structural challenges. Non-dispersive infrared analyzers face structural limitations, and in-vehicle air detection methods are susceptible to external influences, necessitating periodic calibration. Despite existing research and technologies, there remain several limitations, including sensitivity to external factors such as temperature, humidity, hygiene consideration, and the requirement for periodic calibration. Hence, there is a demand for a novel technology that can address these shortcomings. This study delved into the near-infrared wavelength range to investigate optimal wavelengths for non-invasively measuring blood alcohol concentration. Furthermore, we conducted an analysis of the optical characteristics of biological substances, integrated these data into a mathematical model, and demonstrated that alcohol concentration can be accurately sensed using the first-order modeling equation at the optimal wavelength. The goal is to minimize user infection and hygiene issues through a non-destructive and non-invasive method, while applying a compact spectrometer sensor suitable for button-type ignition devices in vehicles. Anticipated applications of this study encompass diverse industrial sectors, including the development of non-invasive ignition button-based alcohol prevention systems, surgeon's alcohol consumption status in the operating room, screening heavy equipment operators for alcohol use, and detecting alcohol use in close proximity to hazardous machinery within factories.

Margin assessment during breast conserving surgery using diffuse reflectance spectroscopy.

Significance: During breast-conserving surgeries, it is essential to evaluate the resection margins (edges of breast specimen) to determine whether the tumor has been removed completely. In current surgical practice, there are no methods available to aid in accurate real-time margin evaluation. Aim: In this study, we investigated the diagnostic accuracy of diffuse reflectance spectroscopy (DRS) combined with tissue classification models in discriminating tumorous tissue from healthy tissue up to 2 mm in depth on the actual resection margin of in vivo breast tissue. Approach: We collected an extensive dataset of DRS measurements on ex vivo breast tissue and in vivo breast tissue, which we used to develop different classification models for tissue classification. Next, these models were used in vivo to evaluate the performance of DRS for tissue discrimination during breast conserving surgery. We investigated which training strategy yielded optimum results for the classification model with the highest performance. Results: We achieved a Matthews correlation coefficient of 0.76, a sensitivity of 96.7% (95% CI 95.6% to 98.2%), a specificity of 90.6% (95% CI 86.3% to 97.9%) and an area under the curve of 0.98 by training the optimum model on a combination of ex vivo and in vivo DRS data. Conclusions: DRS allows real-time margin assessment with a high sensitivity and specificity during breast-conserving surgeries.

Foliar spectra accurately distinguish most temperate tree species and show strong phylogenetic signal.

PREMISE: Spectroscopy is a powerful remote sensing tool for monitoring plant biodiversity over broad geographic areas. Increasing evidence suggests that foliar spectral reflectance can be used to identify trees at the species level. However, most studies have focused on only a limited number of species at a time, and few studies have explored the underlying phylogenetic structure of leaf spectra. Accurate species identifications are important for reliable estimations of biodiversity from spectral data. METHODS: Using over 3500 leaf-level spectral measurements, we evaluated whether foliar reflectance spectra (400-2400 nm) can accurately differentiate most tree species from a regional species pool in eastern North America. We explored relationships between spectral, phylogenetic, and leaf functional trait variation as well as their influence on species classification using a hurdle regression model. RESULTS: Spectral reflectance accurately differentiated tree species (κ = 0.736, ±0.005). Foliar spectra showed strong phylogenetic signal, and classification errors from foliar spectra, although present at higher taxonomic levels, were found predominantly between closely related species, often of the same genus. In addition, we find functional and phylogenetic distance broadly control the occurrence and frequency of spectral classification mistakes among species. CONCLUSIONS: Our results further support the link between leaf spectral diversity, taxonomic hierarchy, and phylogenetic and functional diversity, and highlight the potential of spectroscopy to remotely sense plant biodiversity and vegetation response to global change.

Augmenting authenticity for non-invasive in vivo detection of random blood glucose with photoacoustic spectroscopy using Kernel-based ridge regression.

Photoacoustic Spectroscopy (PAS) is a potential method for the noninvasive detection of blood glucose. However random blood glucose testing can help to diagnose diabetes at an early stage and is crucial for managing and preventing complications with diabetes. In order to improve the diagnosis, control, and treatment of Diabetes Mellitus, an appropriate approach of noninvasive random blood glucose is required for glucose monitoring. A polynomial kernel-based ridge regression is proposed in this paper to detect random blood glucose accurately using PAS. Additionally, we explored the impact of the biological parameter BMI on the regulation of blood glucose, as it serves as the primary source of energy for the body's cells. The kernel function plays a pivotal role in kernel ridge regression as it enables the algorithm to capture intricate non-linear associations between input and output variables. Using a Pulsed Laser source with a wavelength of 905 nm, a noninvasive portable device has been developed to collect the Photoacoustic (PA) signal from a finger. A collection of 105 individual random blood glucose samples was obtained and their accuracy was assessed using three metrics: Root Mean Square Error (RMSE), Mean Absolute Difference (MAD), and Mean Absolute Relative Difference (MARD). The respective values for these metrics were found to be 10.94 (mg/dl), 10.15 (mg/dl), and 8.86%. The performance of the readings was evaluated through Clarke Error Grid Analysis and Bland Altman Plot, demonstrating that the obtained readings outperformed the previously reported state-of-the-art approaches. To conclude the proposed IoT-based PAS random blood glucose monitoring system using kernel-based ridge regression is reported for the first time with more accuracy.

Measurement of Phytochrome B Thermal Reversion Rates In Vivo.

Thermal reversion of phytochromes is the light-independent but strongly temperature-dependent relaxation of the light-activated Pfr form of phytochromes back into the inactive Pr ground state. The thermal reversion rates of different phytochromes vary considerably. For phytochrome B (phyB), thermal reversion represents a critical parameter affecting phyB activity as it reduces the active phyB Pfr pool, accelerated by increasing temperatures. Phytochromes are dimers existing in three different states: Pfr-Pfr homodimer, Pfr-Pr heterodimer, and Pr-Pr homodimer. Consequently, thermal reversion occurs in two steps, with Pfr-Pfr to Pfr-Pr reversion being much slower than reversion from Pfr-Pr to Pr-Pr. To measure thermal reversion in vivo, the relative proportion of Pfr in relation to the total amount of phytochrome (Ptot) must be determined in living samples. This is accomplished by in vivo spectroscopy utilizing dual wavelength ratiospectrophotometers, optimized for assaying phytochromes in highly scattering plant material. The method is depending on the photoreversibility of phytochromes displaying light-induced absorbance changes in response to actinic irradiation. In this chapter, we describe the experimental design and explain step-by-step the calculations necessary to determine the thermal reversion rates of phyB in vivo, taking into account phytochrome dimerization.

Determination of seawater COD spectra using double-loop contraction and sorted frog optimization.

This study develops a novel double-loop contraction and C value sorting selection-based shrinkage frog-leaping algorithm (double-contractive cognitive random field [DC-CRF]) to mitigate the interference of complex salts and ions in seawater on the ultraviolet-visible (UV-Vis) absorbance spectra for chemical oxygen demand (COD) quantification. The key innovations of DC-CRF are introducing variable importance evaluation via C value to guide wavelength selection and accelerate convergence; a double-loop structure integrating random frog (RF) leaping and contraction attenuation to dynamically balance convergence speed and efficiency. Utilizing seawater samples from Jiaozhou Bay, DC-CRF-partial least squares regression (PLSR) reduced the input variables by 97.5% after 1,600 iterations relative to full-spectrum PLSR, RF-PLSR, and CRF-PLSR. It achieved a test R2 of 0.943 and root mean square error of 1.603, markedly improving prediction accuracy and efficiency. This work demonstrates the efficacy of DC-CRF-PLSR in enhancing UV-Vis spectroscopy for rapid COD analysis in intricate seawater matrices, providing an efficient solution for optimizing seawater spectra.

Metabolic Imaging of Acute Ischemic Stroke (PET, 1Hydrogen Spectroscopy, 17Oxygen Imaging, 23Sodium MRI, pH Imaging).

Acute stroke imaging plays a vital and time-sensitive role in therapeutic decision-making. Current clinical workflows widely use computed tomography (CT) and magnetic resonance (MR) techniques including CT and MR perfusion to estimate the volume of ischemic penumbra at risk for infarction without acute intervention. The use of imaging techniques aimed toward evaluating the metabolic derangements underlying a developing infarct may provide additional information for differentiating the penumbra from benign oligemia and infarct core. The authors review several modalities of metabolic imaging including PET, hydrogen and oxygen spectroscopy, sodium MRI, and pH-weighted MRI.

Assessment of radio-activation using spectroscopy in medical linear accelerators.

In radiotherapy, when photon energy exceeding 8 MV is utilized, photoneutrons can activate the components within the gantry of the linear accelerator (linac). At the end of the linac's lifecycle, radiation workers are tasked with its dismantling and disposal, potentially exposing them to unintentional radiation. This study aims to identify and measure the radioisotopes generated by this activation through spectroscopy, and to evaluate the effective dose rate. We selected nine medical linacs, considering various factors such as manufacturer (Siemens, Varian, and Elekta), model, energy, period of operation, and workload. We identified the radionuclides in the linac head by employing an in situ high-purity germanium (HPGe) detector. Spectroscopy and dose-rate measurements were conducted post-shutdown. We also measured the dose rates at the beam-exit window following irradiation with 10 MV and 15 MV photon beams. As a result of the spectroscopy, we identified approximately 20 nuclides including those with half-lives of 100 days or longer, such as 54Mn, 60Co, 65Zn, 122Sb, and 198Au. The dose rate measurements after 10 MV irradiation decreased to the background level in 10 min. By contrast, on 15 MV irradiation, the dose rate was 628 nSv/h after 10 min and decreased to 268 nSv/h after 1.5 hours. It was confirmed that the difference in the level of radiation and the type of nuclide depends on the period of use, energy, and workload. However, the type of nuclide does not differ significantly between the linacs. It is necessary to propose appropriate guidelines for the safety of workers, and disposal/move-install should be planned while taking into consideration the equipment's energy usage rate.

Spectral intelligent detection for aflatoxin B1 via contrastive learning based on Siamese network.

Aflatoxins, harmful substances found in peanuts, corn, and their derivatives, pose significant health risks. Addressing this, the presented research introduces an innovative MSGhostDNN model, merging contrastive learning with multi-scale convolutional networks for precise aflatoxin detection. The method significantly enhances feature discrimination, achieving an impressive 97.87% detection accuracy with a pre-trained model. By applying Grad-CAM, it further refines the model to identify key wavelengths, particularly 416 nm, and focuses on 40 key wavelengths for optimal performance with 97.46% accuracy. The study also incorporates a task dimensionality reduction approach for continuous learning, allowing effective ongoing aflatoxin spectrum monitoring in peanuts and corn. This approach not only boosts aflatoxin detection efficiency but also sets a precedent for rapid online detection of similar toxins, offering a promising solution to mitigate the health risks associated with aflatoxin exposure.

Enhancing Diagnostic Capabilities for Occupational Lung Diseases Using LIBS Imaging on Biopsy Tissue.

Laser-induced breakdown spectroscopy (LIBS) imaging continues to gain strength as an influential bioanalytical technique, showing intriguing potential in the field of clinical analysis. This is because hyperspectral LIBS imaging allows for rapid, comprehensive elemental analysis, covering elements from major to trace levels consistently year after year. In this study, we estimated the potential of a multivariate spectral data treatment approach based on a so-called convex envelope method to detect exotic elements (whether they are minor or in trace amounts) in biopsy tissues of patients with occupational exposure-related diseases. More precisely, we have developed an approach called Interesting Features Finder (IFF), which initially allowed us to identify unexpected elements without any preconceptions, considering only the set of spectra contained in a LIBS hyperspectral data cube. This task is, in fact, almost impossible with conventional chemometric tools, as it entails identifying a few exotic spectra among several hundred thousand others. Once this detection was performed, a second approach based on correlation was used to locate their distribution in the biopsies. Through this unique data analysis pipeline to processing massive LIBS spectroscopic data, it was possible to detect and locate exotic elements such as tin and rhodium in a patient's tissue section, ultimately leading to a possible reclassification of their lung condition as an occupational disease. This review will thus demonstrate the potential of this new diagnostic tool based on LIBS imaging in addressing the shortcomings of approaches developed thus far. The proposed data processing approach naturally transcends this specific framework and can be leveraged across various domains of analytical chemistry, where the detection of rare events is concealed within extensive data sets.

Pixelated High-Q Metasurfaces for in Situ Biospectroscopy and Artificial Intelligence-Enabled Classification of Lipid Membrane Photoswitching Dynamics.

Nanophotonic devices excel at confining light into intense hot spots of electromagnetic near fields, creating exceptional opportunities for light-matter coupling and surface-enhanced sensing. Recently, all-dielectric metasurfaces with ultrasharp resonances enabled by photonic bound states in the continuum (BICs) have unlocked additional functionalities for surface-enhanced biospectroscopy by precisely targeting and reading out the molecular absorption signatures of diverse molecular systems. However, BIC-driven molecular spectroscopy has so far focused on end point measurements in dry conditions, neglecting the crucial interaction dynamics of biological systems. Here, we combine the advantages of pixelated all-dielectric metasurfaces with deep learning-enabled feature extraction and prediction to realize an integrated optofluidic platform for time-resolved in situ biospectroscopy. Our approach harnesses high-Q metasurfaces specifically designed for operation in a lossy aqueous environment together with advanced spectral sampling techniques to temporally resolve the dynamic behavior of photoswitchable lipid membranes. Enabled by a software convolutional neural network, we further demonstrate the real-time classification of the characteristic cis and trans membrane conformations with 98% accuracy. Our synergistic sensing platform incorporating metasurfaces, optofluidics, and deep learning reveals exciting possibilities for studying multimolecular biological systems, ranging from the behavior of transmembrane proteins to the dynamic processes associated with cellular communication.

Characterization of Flavor Profile of Sauced Pork from Different Regions of China Based on E-Nose, E-Tongue and Gas Chromatography-Ion Mobility Spectroscopy.

This study aimed to investigate the volatile flavor compounds and tastes of six kinds of sauced pork from the southwest and eastern coastal areas of China using gas chromatography-ion mobility spectroscopy (GC-IMS) combined with an electronic nose (E-nose) and electronic tongue (E-tongue). The results showed that the combined use of the E-nose and E-tongue could effectively identify different kinds of sauced pork. A total of 52 volatile flavor compounds were identified, with aldehydes being the main flavor compounds in sauced pork. The relative odor activity value (ROAV) showed that seven key volatile compounds, including 2-methylbutanal, 2-ethyl-3, 5-dimethylpyrazine, 3-octanone, ethyl 3-methylbutanoate, dimethyl disulfide, 2,3-butanedione, and heptane, contributed the most to the flavor of sauced pork (ROAV ≥1). Multivariate data analysis showed that 13 volatile compounds with the variable importance in projection (VIP) values > 1 could be used as flavor markers to distinguish six kinds of sauced pork. Pearson correlation analysis revealed a significant link between the E-nose sensor and alcohols, aldehydes, terpenes, esters, and hetero-cycle compounds. The results of the current study provide insights into the volatile flavor compounds and tastes of sauced pork. Additionally, intelligent sensory technologies can be a promising tool for discriminating different types of sauced pork.

Backscatter measurement of cancellous bone using the ultrasound transit time spectroscopy.

Recently, ultrasound transit time spectroscopy (UTTS) was proposed as a promising method for bone quantitative ultrasound measurement. Studies have showed that UTTS could estimate the bone volume fraction and other trabecular bone structure in ultrasonic through-transmission measurements. The goal of this study was to explore the feasibility of UTTS to be adapted in ultrasonic backscatter measurement and further evaluate the performance of backscattered ultrasound transit time spectrum (BS-UTTS) in the measurement of cancellous bone density and structure. First, taking ultrasonic attenuation into account, the concept of BS-UTTS was verified on ultrasonic backscatter signals simulated from a set of scatterers with different positions and intensities. Then, in vitro backscatter measurements were performed on 26 bovine cancellous bone specimens. After a logarithmic compression of the BS-UTTS, a linear fitting of the log-compressed BS-UTTS versus ultrasonic propagated distance was performed and the slope and intercept of the fitted line for BS-UTTS were determined. The associations between BS-UTTS parameters and cancellous bone features were analyzed using simple linear regression. The results showed that the BS-UTTS could make an accurate deconvolution of the backscatter signal and predict the position and intensity of the simulated scatterers eliminating phase interference, even the simulated backscatter signal was with a relatively low signal-to-noise ratio. With varied positions and intensities of the scatterers, the slope of the fitted line for the log-compressed BS-UTTS versus ultrasonic propagated distance (i.e., slope of BS-UTTS for short) yield a high agreement (r2 = 99.84%-99.96%) with ultrasonic attenuation in simulated backscatter signal. Compared with the high-density cancellous bone, the low-density specimen showed more abundant backscatter impulse response in the BS-UTTS. The slope of BS-UTTS yield a significant correlation with bone mineral density (r = 0.87; p < 0.001), BV/TV (r = 0.87; p < 0.001), and cancellous bone microstructures (r up to 0.87; p < 0.05). The intercept of BS-UTTS was also significantly correlated with bone densities (r = -0.87; p < 0.001) and trabecular structures (|r|=0.43-0.80; p < 0.05). However, the slope of the BS-UTTS underestimated attenuation when measurements were performed experimentally. In addition, a significant non-linear relationship was observed between the measured attenuation and the attenuation estimated by the slope of the BS-UTTS. This study demonstrated that the UTTS method could be adapted to ultrasonic backscatter measurement of cancellous bone. The derived slope and intercept of BS-UTTS could be used in the measurement of bone density and microstructure. The backscattered ultrasound transit time spectroscopy might have potential in the diagnosis of osteoporosis in the clinic.

Molecular Structure of Salicylic Acid and Its Hydrates: A Rotational Spectroscopy Study.

We present a study of salicylic acid and its hydrates, with up to four water molecules, done by employing chirped-pulse Fourier transform microwave spectroscopy. We employed the spectral data set of the parent, 13C, and 2H isotopologues to determine the molecular structure and characterize the intra- and intermolecular interactions of salicylic acid and its monohydrate. Complementary theoretical calculations were done to support the analysis of the experimental results. For the monomer, we analyzed structural properties, such as the angular-group-induced bond alternation (AGIBA) effect. In the microsolvates, we analyzed their main structural features dominated by the interaction of water with the carboxylic acid group. This work contributes to seeding information on how water molecules accumulate around this group. Moreover, we discussed the role of cooperative effects further stabilizing the observed inter- and intramolecular hydrogen bond interactions.