bluuebunny/crossref_metadata_2025 huggingface dataset:
A multimodal dataset of real world mobility activities in Parkinson’s disease
Authors: Morgan Catherine , Tonkin Emma L. , Masullo Alessandro , Jovan Ferdian , Sikdar Arindam , Khaire Pushpajit , Mirmehdi Majid , McConville Ryan , Tourte Gregory J. L. , Whone Alan , Craddock Ian
Published: December 2023

Parkinson’s disease (PD) is a neurodegenerative disorder characterised by motor symptoms such as gait dysfunction and postural instability. Technological tools to continuously monitor outcomes could capture the hour-by-hour symptom fluctuations of PD. Development of such tools is hampered by the lack of labelled datasets from home settings. To this end, we propose REMAP (REal-world Mobility Activities in Parkinson’s disease), a human rater-labelled dataset collected in a home-like setting. It includes people with and without PD doing sit-to-stand transitions and turns in gait. These discrete activities are captured from periods of free-living (unobserved, unstructured) and during clinical assessments. The PD participants withheld their dopaminergic medications for a time (causing increased symptoms), so their activities are labelled as being “on” or “off” medications. Accelerometry from wrist-worn wearables and skeleton pose video data is included. We present an open dataset, where the data is coarsened to reduce re-identifiability, and a controlled dataset available on application which contains more refined data. A use-case for the data to estimate sit-to-stand speed and duration is illustrated.
The Mediterranean archive of isotopic data, a dataset to explore lifeways from the Neolithic to the Iron Age
Authors: Farese Martina , Soncin Silvia , Robb John , Fernandes Ricardo , Tafuri Mary Anne
Published: December 2023

We present the open-access Mediterranean Archive of Isotopic dAta (MAIA) dataset, which includes over 48,000 isotopic measurements from prehistoric human, animal and plant samples from archaeological sites in the Mediterranean basin dating from the Neolithic to the Iron Age (ca. 6000 – 600 BCE). MAIA collates isotopic measurements (δ13C, δ15N, δ34S, δ18O and 87Sr/86Sr) alongside supporting information (e.g. chronology, location and bibliographic reference). MAIA can be used to explore past human and animal diets and mobility, reconstruct paleo-ecological and -climatic phenomena and investigate human-environment interaction throughout later prehistory in the Mediterranean. MAIA has multiple research applications and here we show how it can be used to evaluate sample preservation and identify data gaps to be addressed in future research. MAIA is available in an open-access format and can be employed in archaeological, anthropological, and paleo-ecological research.
Copper foam supported g-C3N4-metal–organic framework bacteria biohybrid cathode catalyst for CO2 reduction in microbial electrosynthesis
Authors: Noori Md Tabish , Mansi  , Sundriyal Shashank , Shrivastav Vishal , Giri Balendu Sekhar , Holdynski Marcin , Nogala Wojciech , Tiwari Umesh K. , Gupta Bhavana , Min Booki
Published: December 2023

Microbial electrosynthesis (MES) presents a versatile approach for efficiently converting carbon dioxide (CO2) into valuable products. However, poor electron uptake by the microorganisms from the cathode severely limits the performance of MES. In this study, a graphitic carbon nitride (g-C3N4)-metal–organic framework (MOF) i.e. HKUST-1 composite was newly designed and synthesized as the cathode catalyst for MES operations. The physiochemical analysis such as X-ray diffraction, scanning electron microscopy (SEM), and X-ray fluorescence spectroscopy showed the successful synthesis of g-C3N4-HKUST-1, whereas electrochemical assessments revealed its enhanced kinetics for redox reactions. The g-C3N4-HKUST-1 composite displayed excellent biocompatibility to develop electroactive biohybrid catalyst for CO2 reduction. The MES with g-C3N4-HKUST-1 biohybrid demonstrated an excellent current uptake of 1.7 mA/cm2, which was noted higher as compared to the MES using g-C3N4 biohybrid (1.1 mA/cm2). Both the MESs could convert CO2 into acetic and isobutyric acid with a significantly higher yield of 0.46 g/L.d and 0.14 g/L.d respectively in MES with g-C3N4-HKUST-1 biohybrid and 0.27 g/L.d and 0.06 g/L.d, respectively in MES with g-C3N4 biohybrid. The findings of this study suggest that g-C3N4-HKUST-1 is a highly efficient catalytic material for biocathodes in MESs to significantly enhance the CO2 conversion.
Complex motion of steerable vesicular robots filled with active colloidal rods
Authors: Lee Sophie Y. , Schönhöfer Philipp W. A. , Glotzer Sharon C.
Published: December 2023

While the collective motion of active particles has been studied extensively, effective strategies to navigate particle swarms without external guidance remain elusive. We introduce a method to control the trajectories of two-dimensional swarms of active rod-like particles by confining the particles to rigid bounding membranes (vesicles) with non-uniform curvature. We show that the propelling agents spontaneously form clusters at the membrane wall and collectively propel the vesicle, turning it into an active superstructure. To further guide the motion of the superstructure, we add discontinuous features to the rigid membrane boundary in the form of a kinked tip, which acts as a steering component to direct the motion of the vesicle. We report that the system’s geometrical and material properties, such as the aspect ratio and Péclet number of the active rods as well as the kink angle and flexibility of the membrane, determine the stacking of active particles close to the kinked confinement and induce a diverse set of dynamical behaviors of the superstructure, including linear and circular motion both in the direction of, and opposite to, the kink. From a systematic study of these various behaviors, we design vesicles with switchable and reversible locomotions by tuning the confinement parameters. The observed phenomena suggest a promising mechanism for particle transportation and could be used as a basic element to navigate active matter through complex and tortuous environments.
Effective adsorption of amoxicillin by using UIO-66@ Cr-MIL-101 nanohybrid: isotherm, kinetic, thermodynamic, and optimization by central composite design
Authors: Sharafinia Soheila , Rashidi Alimorad , Tabarkhoon Farnoush , Dehghan Fahime , Tabarkhoon Farnaz , Bazmi Mohammad
Published: December 2023

In this research, the amoxicillin (AMX) removal was studied on a prepared nanosorbent from MOFs. The aim of this research work is to prepare nanohybrids based on metal–organic frameworks (MOFs) as an efficient nanosorbent for the absorption of amoxicillin drug. In this study, UIO-66 nanoparticles (UIO-66 NPs) were prepared from Zirconium (Zr) metal and 1,4-benzene dicarboxylic acid (BDC). Then UIO-66@Cr-MIL-101 nanohybrid was synthesized by hydrothermal method. Structural and physicochemical properties of nanohybrid UIO-66@Cr-MIL-101 were characterized by different analyses such as X-ray diffraction analysis (XRD), fourier transform infrared spectrometer (FT-IR), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), transmission electron microscopy (TEM), therapeutic goods administration (TGA), and Brunauer–Emmett–Teller (BET). The effect of four fundamental variables effective on adsorption was optimized by the central composite response surface methodology (CCRSM). This parameters including loading percentage of Cr-MIL-101 NPs (10–30%), initial concentration of AMX (20–140 mg L−1), contact time (20–60 min), and pH (20–10). The removal percentage (Re%) of AMX equal to 99.50% was obtained under the following conditions: The loading value of 20% Wt%, the initial concentration of AMX 80 mg L−1, contact time 20 min, and pH = 6. Also, the experimental data were investigated with famous kinetic models and isotherms, and it was observed that AMX removal by nanohybrid is correlated with the PSO kinetic model and Langmuir isotherm.
Machine learning identifies right index finger tenderness as key signal of DAS28-CRP based psoriatic arthritis activity
Authors: Rischke Samuel , Poor Sorwe Mojtahed , Gurke Robert , Hahnefeld Lisa , Köhm Michaela , Ultsch Alfred , Geisslinger Gerd , Behrens Frank , Lötsch Jörn
Published: December 2023

Psoriatic arthritis (PsA) is a chronic inflammatory systemic disease whose activity is often assessed using the Disease Activity Score 28 (DAS28-CRP). The present study was designed to investigate the significance of individual components within the score for PsA activity. A cohort of 80 PsA patients (44 women and 36 men, aged 56.3 ± 12 years) with a range of disease activity from remission to moderate was analyzed using unsupervised and supervised methods applied to the DAS28-CRP components. Machine learning-based permutation importance identified tenderness in the metacarpophalangeal joint of the right index finger as the most informative item of the DAS28-CRP for PsA activity staging. This symptom alone allowed a machine learned (random forests) classifier to identify PsA remission with 67% balanced accuracy in new cases. Projection of the DAS28-CRP data onto an emergent self-organizing map of artificial neurons identified outliers, which following augmentation of group sizes by emergent self-organizing maps based generative artificial intelligence (AI) could be defined as subgroups particularly characterized by either tenderness or swelling of specific joints. AI-assisted re-evaluation of the DAS28-CRP for PsA has narrowed the score items to a most relevant symptom, and generative AI has been useful for identifying and characterizing small subgroups of patients whose symptom patterns differ from the majority. These findings represent an important step toward precision medicine that can address outliers.
A ginger extract improves ocular blood flow in rats with endothelin-induced retinal blood flow dysfunction
Authors: Takahashi Nana , Sato Kota , Kiyota Naoki , Tsuda Satoru , Murayama Namie , Nakazawa Toru
Published: December 2023

The aim of this study was to investigate the effect of a ginger extract on optic nerve head blood flow (ONH BF) under endothelin-1 (ET-1) stimulation. Using laser speckle flowgraphy, we measured ONH BF in brown Norway rats. To establish the ONH BF impairment profile under ET-1 stimulation, we administered an intravitreal injection of ET-1 under anesthesia. We then gave the ginger extract sublingually to assess its effect on ONH BF in both normal and ET-1-induced ischemic conditions. Post ET-1 injection, there were no significant changes in parameters including intraocular pressure or systemic factors. ONH BF showed a dose-dependent decline after ET-1 injection, with a significant reduction after a 2.50 pmol ET-1 dose. Sublingual administration of the ginger extract significantly improved ONH BF in both normal and ET-1-stimulated rats. This suggests that our newly developed supplement for improving ONH BF has a potential role in retinal ischemic diseases, including glaucoma.
The association of tonsillar microbiota with biochemical indices based on obesity and tonsillar hypertrophy in children
Authors: Park Jiwon , Lee Kyeong Eun , Choi Da Hyeon , Kim Yoon-Keun , Lee Won Hee , Kim Min Su , Sung Han Wool John , Chang Jae Won , Park Yoon Shin
Published: December 2023

The correlation between tonsil microbiome and tonsillar hypertrophy has not been well established. Given that oral dysbiosis is related to several metabolic diseases and that tonsillar hypertrophy leads to disordered breathing during sleep and obesity in children, it is necessary to investigate the relationship between the oral microbiome and tonsillar hypertrophy. After 16S rRNA amplicon sequencing of tonsillectomy samples, we evaluated the correlation between the tonsil microbiome and biochemical blood indices in pediatric patients who underwent tonsillectomy. Groups are classified into two categories: based on BMI, and grades 2, 3, and 4 based on tonsil size. Children with obesity and tonsillar hypertrophy have similar microbiome compositions and induce comparable changes in microbiome abundance and composition, confirming the association from a metagenomic perspective. In addition, obesity and tonsillar hypertrophy demonstrated a strong correlation with the Proteobacteria to Firmicutes (P/F) ratio, and among various biochemical indicators, alanine aminotransferase (ALT) levels increase with obesity and tonsillar hypertrophy, indicating a possible association of tonsil microbiome and liver metabolism. These novel findings demonstrate the significance of the tonsil microbiome and suggest the need for tonsil regulation, particularly during childhood.
Numerical simulation of strength and failure analysis of heterogeneous sandstone under different loading rates
Authors: Zhu Weihao , Wang Feng , Mu Jun , Yin Dawei , Lu Lang , Chen Zetao
Published: December 2023

Natural rock masses often contain heterogeneous structures with varying sizes, non-uniform distributions, and strengths, which influence the mechanical response characteristics and crack propagation modes under loading. Furthermore, heterogeneous structures can affect the stability of the rock mass, in serious cases, leading to geotechnical and mining engineering disasters. In the present work, a parallel-bond model (PBM)-based numerical simulation using Particle Flow Code (PFC) was carried out to study the strength and failure characteristics of sandstone specimens with heterogeneous structures under different loading rates. The results show that the peak strength increases with the increasing loading rate. In addition, all of the initial cracks occurred at the edges of the heterogeneous structures of specimens under different loading rates. The greater the loading rate, the greater the stress concentration degree at the edge of the heterogeneous structures, the greater the dissipated energy as the sandstone specimens with heterogeneous structures suffer damage, the more intense the acoustic emission activity, and the greater the damage degree of the specimens. The number of cracks generated in sandstone specimens with heterogeneous structures increases gradually with the increasing loading rate during the initial loading stage, and gradually decreases after the specimens are damaged. Cracks propagate and develop from the upper right region to the lower right region of the specimens, forming crack groups that rapidly penetrate the specimens, leading to failure. Under different loading rates, the final failure behavior of the sandstone specimens with heterogeneous structures changes from an inverted V-type to θ-type, then gradually evolves to O-type failure.
Enhancing spatial resolution in Fourier transform infrared spectral image via machine learning algorithms
Authors: Lim Mina , Park Kyu Ho , Hwang Jae Sung , Choi Mikyung , Shin Hui Youn , Kim Hong-Kyu
Published: December 2023

Owing to the intrinsic signal noise in the characterization of chemical structures through Fourier transform infrared (FT-IR) spectroscopy, the determination of the signal-to-noise ratio (SNR) depends on the level of the concentration of the chemical structures. In situations characterized by limited concentrations of chemical structures, the traditional approach involves mitigating the resulting low SNR by superimposing repetitive measurements. In this study, we achieved comparable high-quality results to data scanned 64 times and superimposed by employing machine learning algorithms such as the principal component analysis and non-negative matrix factorization, which perform the dimensionality reduction, on FT-IR spectral image data that was only scanned once. Furthermore, the spatial resolution of the mapping images correlated to each chemical structure was enhanced by applying both the machine learning algorithms and the Gaussian fitting simultaneously. Significantly, our investigation demonstrated that the spatial resolution of the mapping images acquired through relative intensity is further improved by employing dimensionality reduction techniques. Collectively, our findings imply that by optimizing research data through noise reduction enhancing spatial resolution using the machine learning algorithms, research processes can be more efficient, for instance by reducing redundant physical measurements.
The effect of fructose exposure on amino acid metabolism among Chinese community residents and its possible multi-omics mechanisms
Authors: Rang Ouyan , Qin Xinru , Tang Yonghong , Cao Lin , Li Guojuan , Liu Xiaocheng , Zhong Jing , Wang Mu
Published: December 2023

The consumption of fructose has increased dramaticly during the last few decades, inducing a great increase in the risk of intrahepatic lipid accumulation, hypertriglyceridemia, hyperuricemia and cancer. However, the underlying mechanism has not yet been fully elucidated. Amino acid metabolism may play an important role in the process of the diseases caused by fructose, but there is still a lack of corresponding evidence. In present study, we provide an evidence of how fructose affects amino acids metabolism in 1895 ordinary residents in Chinese community using UPLC-QqQMS based amino acid targeted metabolomics and the underlying mechanism of fructose exposure how interferes with amino acid metabolism related genes and acetylated modification of proteome in the liver of rats model. We found people with high fructose exposure had higher levels of Asa, EtN, Asp, and Glu, and lower levels of 1MHis, PEtN, Arg, Gln, GABA, Aad, Hyl and Cys. The further mechanism study displayed amino acid metabolic genes ofAspa,Cndp1,Dbt,Dmgdh,and toxic metabolites such asN-acetylethanolamines accumulation, interference of urea cycle, as well as acetylated modification of key enzymes in glutamine metabolic network and glutamine derived NEAAs synthesis pathway in liver may play important roles in fructose caused reprogramming in amino acid metabolism. This research provides novel insights of the mechanism of amino acid metabolic disorder caused by fructose and supplies new targets for clinical therapy.
Distinctive approach in brain tumor detection and feature extraction using biologically inspired DWT method and SVM
Authors: Kumar Ankit , Pandey Saroj Kumar , varshney Neeraj , Singh Kamred Udham , Singh Teekam , Shah Mohd Asif
Published: December 2023

Brain tumors result from uncontrolled cell growth, potentially leading to fatal consequences if left untreated. While significant efforts have been made with some promising results, the segmentation and classification of brain tumors remain challenging due to their diverse locations, shapes, and sizes. In this study, we employ a combination of Discrete Wavelet Transform (DWT) and Principal Component Analysis (PCA) to enhance performance and streamline the medical image segmentation process. Proposed method using Otsu's segmentation method followed by PCA to identify the most informative features. Leveraging the grey-level co-occurrence matrix, we extract numerous valuable texture features. Subsequently, we apply a Support Vector Machine (SVM) with various kernels for classification. We evaluate the proposed method's performance using metrics such as accuracy, sensitivity, specificity, and the Dice Similarity Index coefficient. The experimental results validate the effectiveness of our approach, with recall rates of 86.9%, precision of 95.2%, F-measure of 90.9%, and overall accuracy. Simulation of the results shows improvements in both quality and accuracy compared to existing techniques. In results section, experimental Dice Similarity Index coefficient of 0.82 indicates a strong overlap between the machine-extracted tumor region and the manually delineated tumor region.
Higher cyclosporine-A concentration increases the risk of relapse in AML following allogeneic stem cell transplantation from unrelated donors using anti-thymocyte globulin
Authors: Lisak Mikael , Nicklasson Malin , Palmason Robert , Wichert Stina , Isaksson Cecila , Andersson Per-Ola , Johansson Jan-Erik , Lenhoff Stig , Brune Mats , Hansson Markus
Published: December 2023

Cyclosporine-A (CsA) is used to prevent acute graft-versus-host disease (aGvHD). European Society for Blood and Marrow transplantation (EBMT) recommends a CsA target serum concentration of 200–300 µg/L during the first month after allogeneic hematopoietic stem cell transplantation (HSCT). With this study, we investigated whether a median CsA concentration > 200 µg/L (CsAhigh) the first month after HSCT, compared to ≤ 200 µg/L (CsAlow), increased the relapse risk of acute myloid leukemia (AML), using unrelated donors (URD) and antithymocyte globulin (ATG). Data was collected from 157 patients with AML, transplanted 2010–2016. The cumulative incidence of relapse (CIR) at 60 months was 50% in the CsAhigh versus 32% in the CsAlow group (p = 0.016). In univariate analysis, CsAhigh versus CsAlow (p = 0.028), 10-unit increase of CsA as a continuous variable (p = 0.017) and high risk disease (p = 0.003) were associated with higher CIR. The results remained after adjusting for disease risk. Death following relapse occurred more frequently in the CsAhigh group (p = 0.0076). There were no significant differences in rates of aGvHD, chronic GvHD (cGvHD), EBV/CMV-infections or overall survival (OS) between the two groups. In conclusion, we found that a median CsA concentration > 200 µg/L, the first month after HSCT, results in higher CIR of AML when combined with ATG.
Dual species sphingosine-1-phosphate lyase inhibitors to combine antifungal and anti-inflammatory activities in cystic fibrosis: a feasibility study
Authors: Cellini Barbara , Pampalone Gioena , Camaioni Emidio , Pariano Marilena , Catalano Flavia , Zelante Teresa , Dindo Mirco , Macchioni Lara , Di Veroli Alessandra , Galarini Roberta , Paoletti Fabiola , Davidescu Magdalena , Stincardini Claudia , Vascelli Gianluca , Bellet Marina Maria , Saba Julie , Giovagnoli Stefano , Giardina Giorgio , Romani Luigina , Costantini Claudio
Published: December 2023

Cystic fibrosis (CF) is an autosomal recessive disorder characterized by respiratory failure due to a vicious cycle of defective Cystic Fibrosis Transmembrane conductance Regulator (CFTR) function, chronic inflammation and recurrent bacterial and fungal infections. Although the recent introduction of CFTR correctors/potentiators has revolutionized the clinical management of CF patients, resurgence of inflammation and persistence of pathogens still posit a major concern and should be targeted contextually. On the background of a network-based selectivity that allows to target the same enzyme in the host and microbes with different outcomes, we focused on sphingosine-1-phosphate (S1P) lyase (SPL) of the sphingolipid metabolism as a potential candidate to uniquely induce anti-inflammatory and antifungal activities in CF. As a feasibility study, herein we show that interfering with S1P metabolism improved the immune response in a murine model of CF with aspergillosis while preventing germination ofAspergillus fumigatusconidia. In addition, in an early drug discovery process, we purified human andA. fumigatusSPL, characterized their biochemical and structural properties, and performed an in silico screening to identify potential dual species SPL inhibitors. We identified two hits behaving as competitive inhibitors of pathogen and host SPL, thus paving the way for hit-to-lead and translational studies for the development of drug candidates capable of restraining fungal growth and increasing antifungal resistance.
An artificial neural network approach for the language learning model
Authors: Sabir Zulqurnain , Ben Said Salem , Al-Mdallal Qasem
Published: December 2023

The current study provides the numerical solutions of the language-based model through the artificial intelligence (AI) procedure based on the scale conjugate gradient neural network (SCJGNN). The mathematical learning language differential model is characterized into three classes, named as unknown, familiar, and mastered. A dataset is generalized by using the performance of the Adam scheme, which is used to reduce to mean square error. The AI based SCJGNN procedure works by taking the data with the ratio of testing (12%), validation (13%), and training (75%). An activation log-sigmoid function, twelve numbers of neurons, SCJG optimization, hidden and output layers are presented in this stochastic computing work for solving the learning language model. The correctness of AI based SCJGNN is noted through the overlapping of the results along with the small calculated absolute error that are around 10–06 to 10–08 for each class of the model. Moreover, the regression performances for each case of the model is performed as one that shows the perfect model. Additionally, the dependability of AI based SCJGNN is approved using the histogram, and function fitness.
Integrating immersive experience into hybrid education: a case study in fintech experimental education
Authors: Xie Tiande , Wang Xiaoyan , Cifuentes-Faura Javier , Xing Yongkang
Published: December 2023

The fintech (financial technology) employment market presents significant barriers to entry, including rigorous selection criteria based on factors such as profitability, risk, security, and confidentiality, which limit students’ opportunities to enter the industry. The negative impact of the COVID-19 pandemic has further exacerbated the challenges faced by the fintech employment market in China. Consequently, it is crucial to assist fintech students in enhancing their professional abilities to navigate the job market successfully. Virtual reality is gaining increasing importance in educational fields due to its immersive virtual simulation capabilities. In this study, a hybrid fintech course was designed based on the principles of outcome-based education theory and the flipped classroom model. The project objective was to provide students with virtual training and project-based assessments that facilitate a seamless transition from theoretical knowledge to practical application in the industry. To evaluate the effectiveness of hybrid education, a comparative user experiment was conducted involving 60 participants (students) from Guangdong University of Finance. The study used median data, average data, and the entropy weight method for analysis. The results indicated that hybrid education has a positive impact on individual-level critical thinking, communication, and teamwork skills. We believe that our study can provide critical data references for global online/hybrid education researchers and contribute to the education field.
Molecular insights into the mechanisms of a leaf color mutant in Anoectochilus roxburghii by gene mapping and transcriptome profiling based on PacBio Sequel II
Authors: Huang Huiming , Zou Hui , Lin Hongting , Dai Yimin , Lin Jiangbo
Published: December 2023

Plants with partial or complete loss of chlorophylls and other pigments are frequently occurring in nature but not commonly found. In the present study, we characterize a leaf color mutant ‘arly01’ with an albino stripe in the middle of the leaf, which is an uncommon ornamental trait in Anoectochilus roxburghii. The albino “mutant” middle portion and green “normal” leaf parts were observed by transmission electron microscopy (TEM), and their pigment contents were determined. The mutant portion exhibited underdevelopment of plastids and had reduced chlorophyll and other pigment (carotenoid, anthocyanin, and flavonoid) content compared to the normal portion. Meanwhile, comparative transcript analysis and metabolic pathways mapping showed that a total of 599 differentially expressed genes were mapped to 78 KEGG pathways, most of which were down-regulated in the mutant portion. The five most affected metabolic pathways were determined to be oxidative phosphorylation, photosynthesis system, carbon fixation & starch and sucrose metabolism, porphyrin and chlorophyll metabolism, and flavonoid biosynthesis. Our findings suggested that the mutant ‘arly01’ was a partial albinism of A. roxburghii, characterized by the underdevelopment of chloroplasts, low contents of photosynthetic and other color pigments, and a number of down-regulated genes and metabolites. With the emergence of ornamental A. roxburghii in southern China, ‘arly01’ could become a popular cultivar due to its unique aesthetics.
The impact of urban population on housing cost: the case of Australia
Authors: Leishman Chris , Liang Weidong , Sim Nicholas
Published: December 2023

Rapid population expansions in urban areas have significant implications for housing costs, creating challenges for housing affordability. However, estimating the causal effect of population on housing costs is challenging due to various confounding issues, such as unobserved location-specific attributes, measurement error, and the potential bi-directional relationship between population and housing costs. To address them, we adopt a city-level analysis and introduce a novel instrumental variable (IV) that enables us to employ fixed effects IV estimation. Our findings indicate that housing costs tend to increase at a faster rate than population growth. As individuals and households with lower incomes tend to allocate a larger proportion of their earnings to housing expenses, an upward trajectory of housing costs may dramatically widen the inequality in income after housing expenditure.
Ultrafast Spectroscopy in Solid Matter
Authors: Beye M.
Published: December 2023

This chapter briefly introduces fundamental concepts in solid-state physics, providing the necessary background for discussions of ultrafast dynamics in solids, for example, proceeding through phase transitions. In particular, a description is given of how the dynamic evolution towards phase transitions in solids can be initiated with optical lasers and the sequence of ensuing dynamics in various strongly coupled sub-systems in solids is discussed. Various X-ray spectroscopy methods are introduced, their advantages are presented, and application examples to ultrafast dynamics in solids are highlighted. This chapter concludes with a short outlook towards modern method developments of novel spectroscopic tools using the coherence properties of state-of-the-art pulsed X-ray sources.
Theory of Time-dependent Scattering
Authors: Simmermacher M. , Weber P. M. , Kirrander A.
Published: December 2023

The theory for ultrafast X-ray and electron scattering is presented in a unified form, derived using time-dependent perturbation theory, and applied specifically to molecules in the gas phase. The components of the scattering signal (elastic, inelastic, and coherent mixed) are identified and their physical origins are discussed. A brief overview of the calculation of scattering matrix elements, which are required for both analyses and simulations of scattering experiments, is given. Finally, a framework that accounts for rotational averaging as well as alignment due to single-photon excitation in the weak-field limit is provided.
Femtosecond Diffraction with Laser-driven Hard X-ray Sources: Nuclear Motions and Transient Charge Densities
Authors: Hauf C. , Woerner M. , Elsaesser T.
Published: December 2023

Compact laser-driven sources of femtosecond hard X-ray pulses allow for ultrafast diffraction experiments on the laboratory scale. This chapter gives an account of X-ray source technologies and experimental diffraction methods. The strong potential of this approach for elucidating elementary structure-changing processes is illustrated with prototypical experimental results. A presentation of nonequilibrium phonon dynamics in bulk LiNbO3 and perovskite superlattices is complemented by an in-depth discussion of transient charge density maps and polarization dynamics in ferroelectrics, as observed in femtosecond powder diffraction experiments.
Imaging Clusters and Their Dynamics with Single-shot Coherent Diffraction
Authors: Colombo Alessandro , Rupp Daniela
Published: December 2023

Coherent diffraction imaging with short-wavelength free-electron lasers has opened up the possiblity to determine the structure of especially fragile, short-lived or unique nanoscale particles within a single irradiation. It has also enabled novel approaches for investigating intense laser–matter interaction with unprecedented spatial and temporal resolution. Atomic clusters are ideal model systems for such investigations, thanks to their simple electronic structure and their highly controllable composition and morphology. This chapter aims at providing a comprehensible, but comprehensive, introduction to the research field of coherent diffraction imaging of clusters, guiding the reader through the details of single-shot single-particle coherent diffraction experiments, the fundamental building blocks of the data analysis and the theoretical foundations for the interpretation of the results. The discussion is accompanied by references to the most up to date scientific works and reviews on the different topics, with a final focus on the promising outlook of coherent diffraction imaging of clusters with intense attosecond pulses.
X-ray Resonant Scattering and Holography with Application to Magnetization Dynamics
Authors: Pfau B. , Eisebitt S.
Published: December 2023

We introduce resonant magnetic scattering using extreme ultraviolet radiation and soft X-rays. We discuss time-resolved studies of lateral magnetization dynamics in thin film systems with nanometre spatial resolution on ultrafast timescales based on classical ensemble-averaged reciprocal-space information provided by incoherent scattering. Moreover, we provide a formalism to expand the resonant atomic scattering factor into the corresponding charge and magnetic scattering amplitude components. We also examine the opportunities offered by interference-based approaches, which have only recently become available due to the development of short-pulse soft-X-ray sources with large coherent photon flux. Correlation analysis of speckle patterns and X-ray holography are discussed, with the latter currently being the only commonly used approach for sub-50 nm resolution magnetization imaging at free-electron X-ray lasers and high harmonic generation sources. We discuss pioneering work and examples of scattering-based experiments on magnetization dynamics, focusing predominantly on laser-induced lateral dynamics in thin films and multilayers on the femtosecond to nanosecond timescale. In addition to approaches providing temporal resolution via pump–probe experiments, we provide details on real-time imaging of magnetization dynamics in thermal equilibrium based on a combination of coherent X-ray scattering and holography.
Emerging Technologies: Use of Matrix Assisted Laser Desorption Ionisation Mass Spectrometry for the Analysis of Fingermark and Blood Evidence
Authors: Francese S. , Heaton C.
Published: December 2023

For over a decade, a considerable body of knowledge has been built, demonstrating both the versatility and operational feasibility of Matrix Assisted Laser Desorption Ionisation Mass Spectrometry (MALDI MS) for the analysis of fingermarks (molecular fingerprinting). Originally developed for the analysis of biological tissues, this technology, applied to fingermarks, has evolved for the provision of both chemical intelligence (in profiling modality) and biometric information, through the reconstruction of the ridge pattern (in imaging modality). Several applications have been developed linking the biometric and contextual information by visualising the presence of forensically interesting molecules directly onto the identifying ridge pattern. Furthermore, the compatibility between MALDI MS-based approaches and several fingermark enhancement techniques, as well as sequential processes has been demonstrated. The recognition of this technique as category B in the Home Office/Dstl Fingermark Visualisation Manual, along with its deployment in some police/forensic provider casework, makes MALDI MS an emerging technique moving towards full operational deployment, albeit additional validation and identification of sustainability models are still pending. This chapter describes the applications, the operational capabilities and the limitations of MALDI MS for molecular fingerprinting.
The molecules of colour. New structural derivatives from indigo: tryptanthrin and indirubin
Authors: Cunha Carla , Sérgio Seixas de Melo J.
Published: December 2023

Two compounds, which are structurally related to indigo, tryptanthrin and indirubin, are here described in the context of recent findings in this new chapter of the Molecules of Colour. The two are naturally occurring compounds, with diversified applications. Indirubin, the red isomer of the blue indigo, shows, in comparison with indigo, a more efficient radiationless decay process, whose mechanism has been recently detailed and constitutes a step forward in the complexity of indigo’s deactivation and associated photostability. In contrast with indigo, tryptanthrin, which can be synthetically obtained from the former, has decay processes with efficient triplet state formation and singlet oxygen sensitization. Tryptanthrin, with its synthetically modified water-soluble compound, sulfonated-tryptanthrin, has also been shown to be electrochemically stable and a viable active organic material for eco-friendly all-organic redox flow batteries (AORFB). This new application of tryptanthrin, in an emerging source of energy power storage (RFB), is also discussed here.
Recent advances in photocatalytic water splitting and hydrogen generation (2021–2022)
Authors: Ghosh Srabanti
Published: December 2023

Sunlight driven photocatalytic water splitting plays a key role in converting solar energy into chemical fuel by using multifunctional semiconductor nanostructures The report covers the recent advancement in a wide range of photocatalyst materials, from oxides, perovskites and (oxy)halides to organic semiconductors, porous materials and 2D materials for photocatalytic water splitting. The present volume includes the current state of the active visible light driven photocatalysts with special focus on heterostructure systems, reactor design, and challenges for water splitting and green H2 production.
Non-established photoswitchable organic systems
Authors: Pianowski Z.
Published: December 2023

The collection of photochromic systems demonstrated here gives an illustrative overview over recent progress in the concepts and development of molecular photoswitches. These are represented by indigoids (ITI, ITOs, PIOs), dihydropyrenes, nature-inspired 5-membered heterocyclic switches, and hemipiperazines, as well as systems based on novel concepts of electrocyclic photoswitching and radical-involved mechanisms.
Recent photoswitchable peptides with biological function
Authors: Trinh V. T. , Vázquez O.
Published: December 2023

The ability to modulate cellular responses with light is the essence of photopharmacology. Photocontrollable peptides, capable of reversibly adopting either an active conformation or an inactive one, have been proven to successfully regulate disease-related processes. These bioactive compounds require suitable wavelengths, high photoconversions and physiological compatibility for their in vivo function. In this regard, novel photoswitches and their synthetic implementation into peptides open up new therapeutic opportunities for unexplored cellular targets. Altogether, these examples provide us with a collective comprehension of structure-related functional designs. Thus, in this book chapter, we summarize and discuss the most recent accomplishments in photoswitchable peptides focused on biology, which complements our review in Chemical Communications from 2019. Finally, we also suggest new possibilities to inspire chemical biologists in this field.
The butterfly effect of photochromes
Authors: Casimiro Lorenzo
Published: December 2023

Beyond their application in switchable optical materials, photochromic molecules are also solid building blocks to make nanoscopic objects light-responsive, in order to control molecular motions, convert and store light into chemical energy, or drive chemical reactions. An outstanding quality, in these regards, is the possibility of operating a minor variation on the photochrome structure, such as via covalent or supramolecular strategies, that can ultimately result in a large tuning of the photoresponsivity, both at the molecular and material level. The PhD manuscript here highlighted, titled “Novel Photo- and Electro-responsive Supramolecular Systems and Molecular Machines” and awarded the 2020 European Photochemistry Association PhD Prize, covered several studies on how azobenzene- and terarylene-based photochromes can be employed as photoresponsive components of smart materials and how minor adjustments on their molecular structure can generate drastic changes in their performance, in a sort of butterfly effect fashion.
Guiding excited state reactivity – the journey from the Paternò–Büchi reaction to transposed and aza Paternò–Büchi reactions
Authors: Garg Dipti , Parthiban Jayachandran , Manal Kavyasree , Kushwaha Aakrati , Sivaguru Jayaraman
Published: December 2023

Chromophores embedded in a given molecular structure often exhibit different excited state properties. Therefore, molecular design becomes very critical to explore the fundamentals of the excited state processes and tailor their reactivity. Related to this we highlight how molecular skeletons can be utilized to control excited-state reactivity and how new/novel reactivity can be uncovered through rational molecular design. The history of photochemistry clearly showcases that chemists continue to strategically design molecules to understand the reactivity of various chromophores such as alkenes, carbonyls and imines. Here we will highlight our group’s effort in designing molecular structures and tailoring excited state transformations such as [2+2] photocycloadditon reactions, the Paternò–Büchi reaction, and transposed and aza Paternò–Büchi reactions.
Chemometric Methods
Authors: Sauzier G. , Lewis S. W.
Published: December 2023

Chemometrics encompasses a wide range of tools that can provide valuable information in support of forensic investigations. This chapter provides an accessible outline of the use and interpretation of common chemometric methods applicable to the forensic sciences. Guidance is also provided concerning appropriate data collection, data pre-processing, and validation approaches to ensure the validity of the results.
Practitioner Aspects
Authors: Pitts K.
Published: December 2023

The integration of chemometrics into forensic science has revolutionised the way that analytical data is processed and interpreted, leading to enhanced accuracy and reliability in criminal investigations. However, practitioners face the challenge of meeting not only scientific standards but those of the judicial system. This chapter thus explores the critical practitioner aspects of chemometrics in forensic science, providing a comprehensive overview of its implementation in real-world casework, available software tools, courtroom presentation, and the integration within Bayesian and frequentist approaches for data analysis. By outlining the practical use of chemometrics in forensic case work, and through illustrative case studies, this chapter highlights the role of chemometrics in assisting practitioners in the interpretation of forensic evidence. The implementation of these techniques empowers forensic practitioners to make informed decisions and contribute significantly to the administration of justice.
Electronic structure modification of ultrathin MnFeOOH and integration with Ni3S2 as bifunctional electrocatalysts for improved alkaline water splitting
Authors: Wang Fu-Min , Tang Si-Fu
Published: December 2023

Ultrathin porous MnFeOOH was electrodeposited on Ni3S2/NF to form MnFeOOH/Ni3S2/NF with abundant heterogeneous interfaces, affording high-performance bifunctional water splitting electrocatalysts.
Water quality trade-offs for risk management interventions in a green building
Authors: Joshi Sayalee , Richard Rain , Hogue Derek , Brown James , Cahill Molly , Kotta Vishnu , Call Kathryn , Butzine Noah , Marcos-Hernández Mariana , Alja'fari Jumana , Voth-Gaeddert Lee , Boyer Treavor , Hamilton Kerry A.
Published: December 2023

Summary of the water sampling locations, water quality parameters monitored, and intervention methods performed.
Integrated metabolomics and transcriptomics revealed the anti-constipation mechanisms of xylooligosaccharides from corn cobs
Authors: Song Hong , Guo Rui , Sun Xianbao , Kou Yuxing , Ma Xuan , Chen Yinan , Song Lihua , Wu Yan
Published: December 2023

The study used an integrated approach of metabolomics and transcriptomics to investigate the gene-metabolite network that is crucial in constipated mice during XOS treatment, providing novel insights into its therapeutic effects.
The influence of H2O or/and O2 introduction during the low-temperature gas-phase sulfation of organic COS + CS2 on the conversion and deposition of sulfur-containing species in the sulfated CeO2-OS catalyst for NH3-SCR
Authors: Xiong Zhibo , Zhu Yafei , Liu Jiaxing , Du Yanping , Zhou Fei , Jin Jing , Yang Qiguo , Lu Wei
Published: December 2023

The coupling of H2O and O2 can further improve the NH3-SCR activity of the organic COS + CS2 low-temperature sulfided CeO2 catalyst.
Polymer brush-assisted microcontact printing: using a tailor-made polydimethylsiloxane (PDMS) stamp for precise patterning of rough surfaces
Authors: Pallab Nazim , Reinicke Stefan , Gurke Johannes , Rihm Rainer , Kogikoski Sergio , Hartlieb Matthias , Reifarth Martin
Published: December 2023

We present a PDMS-based stamp featuring xanthates within its framework, to graft polymer brushes from its surface. The stamp demonstrates a high efficacy of polymer-supported μCP, but does not show leakage of oligomeric PDMS, which represents a common source of contamination in soft lithography.
Cyclic macromonomer from a multifunctional atom transfer radical polymerization initiator via sulfoxide-based vinyl protection
Authors: Kim Minji , Aswale Suraj , Kim Dongwoo , Hong Boseok , Kang Yuyeong , Jeon Heung Bae , Cho Hong Y. , Paik Hyun-jong
Published: December 2023

A novel synthetic approach to vinyl-functionalized cyclic macromolecules via sulfoxide chemistry.
“Three in one” 3D mixed skeleton design enables dendrite-free Li metal batteries
Authors: Diao Wan-Yue , Xie Dan , Wang Ying-Yu , Tao Fang-Yu , Liu Chang , Wu Xing-Long , Li Wen-Liang , Zhang Jing-Ping
Published: December 2023

A 3D mixed ion/electron-conducting skeleton based on the lithiophilic h-MoS2-NC host with an inorganic-rich SEI layer is fabricated for balancing lithiophilicity, ionic, and electronic conductivity, and for improving the stability of LMAs.
Electro-induced O–S bonding reaction targeting biological macromolecules
Authors: Jiang Shuqiang , Xiao Longyu , Pan Li , Huang Qiaoyu , Huo Fujin , Gao Meng , Lu Cuifen , Wu Pan , Weng Yue
Published: December 2023

This study endeavors to explore the utilization of aromatic sulfinates as bioconjugation handles, addressing the challenges associated with the modification of Tyrosine and paving the way for innovative approaches to biomolecule functionalization.
It's not just the size that matters: crystal engineering of lanthanide-based coordination polymers
Authors: Hauser Adrian , Münzfeld Luca , Uhlmann Cedric , Lebedkin Sergei , Schlittenhardt Sören , Ruan Ting-Ting , Kappes Manfred M. , Ruben Mario , Roesky Peter W.
Published: December 2023

The synthesis of various CotTIPS-based Ln coordination polymers is reported. Different chain polymers were obtained depending on the ionic radii of the lanthanides and the solvent chosen for crystallization. The photophysical and magnetic properties were investigated.
Vapoluminescent thin-film with unsaturated copper(i) complex for rapid light-on sensing of N-heteroaromatic vapour
Authors: Kondo Sae , Yoshimura Nobutaka , Kobayashi Atsushi , Kuruppu K. D. Charith , Sameera W. M. C. , Fujii Saki , Yoshida Masaki , Kato Masako
Published: December 2023

A vapoluminescent thin film including a coordinatively unsaturated Cu(i) complex acts as an efficient light-on sensor for N-heteroaromatic vapours and exhibits intense emission of different colours.