bluuebunny/crossref_metadata_2025 huggingface dataset:
An open source Python library for environmental isotopic modelling
Authors: Hassanzadeh Ashkan , Valdivielso Sonia , Vázquez-Suñé Enric , Criollo Rotman , Corbella Mercè
Published: February 2023

Isotopic composition modelling is a key aspect in many environmental studies. This work presents Isocompy, an open source Python library that estimates isotopic compositions through machine learning algorithms with user-defined variables. Isocompy includes dataset preprocessing, outlier detection, statistical analysis, feature selection, model validation and calibration and postprocessing. This tool has the flexibility to operate with discontinuous inputs in time and space. The automatic decision-making procedures are knitted in different stages of the algorithm, although it is possible to manually complete each step. The extensive output reports, figures and maps generated by Isocompy facilitate the comprehension of stable water isotope studies. The functionality of Isocompy is demonstrated with an application example involving the meteorological features and isotopic composition of precipitation in N Chile, which are compared with the results produced in previous studies. In essence, Isocompy offers an open source foundation for isotopic studies that ensures reproducible research in environmental fields.
Introduction to Photocatalysis: From Basic Science to Applications
Authors: Nosaka Yoshio , Nosaka Atsuko
Published: January 2023

Presenting the basic science of semiconductor photocatalysis together with the various practical applications, this textbook is ideal for graduate students. It covers fundamental principles and applicable techniques of light, solid state physics, electrochemistry, reaction kinetics, and materials processing. A solid understanding of semiconductor photoelectrochemistry is developed through discussing the basic properties of a representative photocatalytic material, TiO2; the basic science of the light absorption phenomenon and the application to the powder suspension useful for the photocatalytic research; and the electronic state of semiconductors. Following this, the textbook moves on to explore photoelectrochemistry; the mechanism and kinetic analysis of photocatalytic reactions; typical fabrication methods of common photocatalysts and the factors for improving photocatalytic activity; and evaluation methods of photocatalytic activity. The textbook concludes by looking at the future prospects of the applications of photocatalysis. This introductory textbook provides a foundation in photocatalysis to supplement graduate courses in catalysis, environmental science, materials science and chemical engineering.
Linear Dichroism and Circular Dichroism
Authors: Nordén Bengt , Rodger Alison , Dafforn Tim
Published: February 2023

This book provides an introduction to optical anisotropy (linear dichroism, LD) and optical activity (circular dichroism, CD) as techniques for the study of structures and interactions of molecules in solution. The book covers the use of these techniques for both small and large molecular systems with particular emphasis being placed on proteins and nucleic acids. CD is a well-established technique and this book aims to explain how it can be used simply and effectively for new entrants to the field as well as covering more advanced techniques for experts. LD is often seen as a rather exotic method intended only for experienced spectroscopists. This book demonstrates that it is an approach with real utility that may be used by both students and scientists from graduate level onwards to give simple answers, which are not available from any other technique, to structural and kinetic questions. Much of the emphasis is on flow orientation of samples in solution phase. The book first describes the techniques and the information they can provide; it then goes on to give specific details on how to actually implement them, including a wide range of examples showing how LD and CD can help with * protein and nucleic acid secondary structure elucidation; * analysis of the formation and rearrangements of fibrous proteins and membrane proteins; * identification of the absolute configuration of small molecules; * determination of the orientation of small molecules in anisotropic media; * assignment of transition moment polarizations; * investigation of binding strengths and geometries of ligand-macromolecule complexes; * 3-D structure determination from LD, molecular replacement and MD modeling. The advantages of combined LD/CD studies are also outlined with examples of DNA/drug complexes and protein insertion into membranes. Taken together the book represents a comprehensive text on the theory and application of LD and CD in the chemical and biological sciences.
Transforming Food Waste into a Resource
Authors: Segre Andrea , Gaiani Silvia
Published: January 2023

An estimated 50% of the food produced worldwide is wasted. If the entire world had the same voracious appetite as Europeans, it would take three planets to produce the amount demanded.

In Britain, 18 million tonnes (14 billion pounds worth) of perfectly edible household food is thrown away every year. Apart from the waste, overeating is becoming a serious public health issue in many countries. According to a U.S. study, Western countries are consuming an average daily surplus of 1400 calories per person.

This easy to read manual on overproduction and overconsumption in contemporary society highlights some alarming global data. It discusses the origins and causes of food waste and its correlation with climate change, agriculture, population growth, and the need for a more ethical, ecological society. The complexity of the waste dynamic processes imposes a dire need to reconsider economic relationships and social values in the light of sustainability and eco-efficiency.

After a foreword by Vandana Shiva , the first two chapters describe the current imbalanced global food market. The book then goes on to present projects from around the world that are aimed at finding practical and efficient solutions to food waste. Particular emphasis is placed on Last Minute Market. This initiative links shops and producers with unsold food to people, and charities, in need. Originated at the University of Bologna Faculty of Agriculture, the project offers economic, environmental and social benefits. Alongside other European initiatives, it has contributed to a greener economy and a more sustainable world. Based on the data, and on the initiatives presented, the conclusion is devoted to the idea of a "new intelligent ecology".
An environmentally friendly approach for the characterization of construction materials: determination of trace, minor, and major elements by slurry sampling high-resolution continuum source graphite furnace atomic absorption spectrometry
Authors: Gómez-Nieto Beatriz , Isabel-Cabrera Carmen , Gismera María Jesús , Sevilla María Teresa , Procopio Jesús R. , Sánchez de Rojas María Isabel
Published: February 2023

A slurry sampling method was developed for the fast determination of Pb, Ni, Fe, and Mn in construction materials by high-resolution continuum source graphite furnace atomic absorption spectrometry (HR-CS GFAAS).
Investigation of the I–V characteristics of n+/n homojunctions introduced by heavy ion irradiation in CdZnTe crystals
Authors: Liang Lu , Wang Aoqiu , Wang Yingming , Qin Zhentao , Qin Chi , Shang Rongjin , Jiang Kai , Cao Yuwei , Xu Lingyan , Jie Wanqi
Published: February 2023

The current transport of CdZnTe crystals follows the Schottky emission model due to n+/n homojunctions introduced by heavy ion irradiation.
High ionic conductivity and toughness hydrogel electrolyte for high-performance flexible solid-state zinc-ion hybrid supercapacitors enabled by cellulose-bentonite coordination interactions
Authors: Lu Jie , Lin Xiangyu , Wang Siheng , Xu Xu , Zhou Yiyang , Zhang Yashu , Li Qingtao , Liu He
Published: February 2023

The lamellar structure of BT and coordination interaction with cellulose make cellulose hydrogel electrolytes have both high ionic conductivity and mechanical strength, and assembled ZHSCs can be applied in the field of wearable electronic devices.
A multi-strategy linear discriminant analysis (LDA) method coupled with laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) for discriminating the geographical origin of nephrite
Authors: Su Yue , Yang Mingxing
Published: February 2023

The geographical origins were discriminated of nephrites from seven origins in three countries using LA-ICP-MS coupled with three different linear discriminant analysis strategies, the traditional One-off, One-Versus-Rest and One-Versus-One.
Large gap two-dimensional topological insulators with the coexistence of a significant Rashba effect and piezoelectricity in functionalized PbGe monolayers
Authors: Shen Ningyuan , Lei Shuangying , Wang Yonghu , Wan Neng , Chen Jie , Huang Qingan
Published: February 2023

PbGe(CN)2 and PbGe(C2H)2 (PQSHI) are predicted to realize the piezoelectricity, quantum spin Hall (QSH) insulator, and Rashba effects simultaneously.
Is the polarization of the CC bond imperative for bifunctional outer-sphere CC hydrogenation?
Authors: Ai Xinliang , Xie Xiaofeng , Song Xueqing , Li Longfei , Schaefer III Henry F.
Published: January 2023

The DFT study suggests that the polarization of CC bonds is not the controlling factor of outer-sphere bifunctional CC bond hydrogenations. Instead, the “push–pull” type π-conjugative effect can contribute to these reactions.
MXene-decorated flexible Al2O3/TiO2 nanofibrous mats with self-adaptive stress dispersion towards multifunctional desalination
Authors: Wang Yunpeng , Xu Wanlin , Zou Xixi , Fu Wanlin , Meng Xiangyu , Jiang Jingyi , Zheng Yiqun , Ramakrishna Seeram , Sun Yueming , Dai Yunqian
Published: January 2023

A flexible Al2O3/TiO2 nanofibrous mat with a 2.18 MPa tensile strength has been created by stress dispersion method for 2D and 3D evaporators. The evaporator has an ultrahigh solar-to-vapor efficiency of 116% and ensures 10 h without salt buildup.
Effects of carbon defects on interfacial anchoring of NiFe-LDH for seawater electro-oxidation
Authors: Xu Heng , Xie Shi-Jun , Lv Chao , Li Jun-Tao , Zhou Yao , Sun Shi-Gang
Published: January 2023

Carbon defects are found to enhance solid–solid interfacial stability between NiFe-LDH and the carbon current collector and effectively suppress the nasty electrocatalyst-peeling off phenomenon during seawater electro-oxidation.
Crosslinked albumin–manganese nanoaggregates with sensitized T1 relaxivity and indocyanine green loading for multimodal imaging and cancer phototherapy
Authors: An Ying , Chen Weiwei , Li Yiran , Zhao Hongxia , Ye Deju , Liu Huipu , Wu Kun , Ju Huangxian
Published: January 2023

An aggregation and crosslinking strategy is proposed for constructing high-relaxivity C-BM. The further increased r1, stabler FL, stronger PA and better PT effect are achieved in C-BM/I, which can be used for MR, NIR-II FL and PA imaging and PTT-PDT.
Quantifying electrochemical losses in perovskite solar cells
Authors: Tulus  , Wang Junke , Galagan Yulia , von Hauff Elizabeth
Published: January 2023

We quantify electrochemical losses in perovskite solar cells (PSCs) based on methylammonium lead triiodide (MAPbI3) films with impedance analysis.
Linear and nonlinear rheology of liberase-treated breast cancer tumors
Authors: Corder Ria D. , Vachieri Robert B. , Martin Megan E. , Taylor Darlene K. , Fleming Jodie M. , Khan Saad A.
Published: January 2023

The effects of injectable, localized liberase treatments on the linear and nonlinear rheology of allograft 4T1 mouse mammary tumors are examined, demonstrating how insights about the tumor microenvironment can be gleaned from the rheological data.
Energy & Environmental Science – looking to the future
Authors: Nelson Jenny
Published: January 2023

Professor Jenny Nelson, incoming Chair of the Energy & Environmental Science Editorial Board, shares her ambition for the journal.
Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles
Authors: Recio-Poo Miguel , Morales-García Ángel , Illas Francesc , Bromley Stefan T.
Published: February 2023

Small thermally annealed non-crystalline titania nanoparticles increasingly mimic the properties of similar-sized faceted crystalline anatase nanoparticles with increasing hydroxylation. We refer to the former species as crystalike nanoparticles.
Double C–H bond functionalization for C–C coupling at the β-position of thiophenes using palladium-catalyzed 1,4-migration associated with direct arylation
Authors: Liu Linhao , Cordier Marie , Roisnel Thierry , Doucet Henri
Published: January 2023

Palladium-catalyzed 1,4-migration associated with direct arylation is a new tool for C–H bond functionalization.
Ruthenium(0)-catalyzed cross-coupling of aryl methyl ethers with organoboranes by selective C–O cleavage
Authors: Zhang Jin , Wang Xin , Liu Jiale , Wang Xiaogang , Yang Xinkan , Zhao Qun , Ma Yangmin , Fang Ran , Szostak Michal
Published: January 2023

A mild Ru(0)-catalyzed cleavage of C(aryl)–O bonds enabled by a combination of a Ru3(CO)12 catalyst and an imine auxiliary is reported.
Correction: A feasible pathway to stabilize monoclinic and tetragonal phase coexistence in barium titanate-based ceramics
Authors: Necib Jallouli , López-Sánchez Jesús , Rubio-Marcos Fernando , Serrano Aída , Navarro Elena , Peña Álvaro , Mnasri Taoufik , Smari Mourad , Rojas-Hernández Rocío Estefanía , Carmona Noemí , Marín Pilar
Published: January 2023

Correction for ‘A feasible pathway to stabilize monoclinic and tetragonal phase coexistence in barium titanate-based ceramics’ by Jallouli Necib et al., J. Mater. Chem. C, 2022, 10, 17743–17756, https://doi.org/10.1039/D2TC04265G.
Iron and mitochondria in the susceptibility, pathogenesis and progression of COPD
Authors: Faherty Lynne , Kenny Sarah , Cloonan Suzanne M.
Published: February 2023

Chronic obstructive pulmonary disease (COPD) is a debilitating lung disease characterised by airflow limitation, chronic bronchitis, emphysema and airway remodelling. Cigarette smoke is considered the primary risk factor for the development of COPD; however, genetic factors, host responses and infection also play an important role. Accumulating evidence highlights a role for iron dyshomeostasis and cellular iron accumulation in the lung as a key contributing factor in the development and pathogenesis of COPD. Recent studies have also shown that mitochondria, the central players in cellular iron utilisation, are dysfunctional in respiratory cells in individuals with COPD, with alterations in mitochondrial bioenergetics and dynamics driving disease progression. Understanding the molecular mechanisms underlying the dysfunction of mitochondria and cellular iron metabolism in the lung may unveil potential novel investigational avenues and therapeutic targets to aid in the treatment of COPD.
Visual Scene Displays for Children and Adults: Using Case Studies to Bridge Research and Clinical Practice
Authors: Hajjar David J. , Mulkerin Kathleen
Published: February 2023

Purpose:

The purpose of this clinical focus article is to share research and clinical perspectives related to visual scene display (VSD) technology for people who use augmentative and alternative communication (AAC). Furthermore, the authors will help bridge the gap between research and clinical practice as speech-language pathologists (SLPs) consider supplementing AAC systems with VSD technology. The authors will review research and clinical practice about the development and use of VSD technology for both children and adults as a tool to support language, literacy, and social interactions. SLPs will be informed about key principles from VSD research to assist them to use this technology to supplement multimodal communication methods. Case studies will provide examples for SLPs to consider how they can create and use VSD technology in their clinical practice.

Conclusions:

Previous AAC research supports the development and use of VSDs for emerging communicators and people with aphasia. Based on the authors' clinical observations and review of the relevant research, challenges remain with VSD implementation as SLPs determine how to develop and effectively integrate this newer technology with current AAC interface design. Recommendations and ideas will be provided to SLPs who are considering VSDs as a visual support to promote language development and increase social interactions.
A novel observation points‐based positive‐unlabeled learning algorithm
Authors: He Yulin , Li Xu , Zhang Manjing , Fournier‐Viger Philippe , Huang Joshua Zhexue , Salloum Salman
Published: February 2023

In this study, an observation points‐based positive‐unlabeled learning algorithm (hence called OP‐PUL) is proposed to deal with positive‐unlabeled learning (PUL) tasks by judiciously assigning highly credible labels to unlabeled samples. The proposed OP‐PUL algorithm has three components. First, an observation point classifier ensemble (OPCE) algorithm is constructed to divide unlabeled samples into two categories, which are temporary positive and permanent negative samples. Second, a temporary OPC (TOPC) is trained based on the combination of original positive samples and permanent negative samples and then the permanent positive samples that are correctly classified with TOPC are retained from the temporary positive samples. Third, a permanent OPC (POPC) is finally trained based on the combination of original positive samples, permanent positive samples and permanent negative samples. An exhaustive experimental evaluation is conducted to validate the feasibility, rationality and effectiveness of the OP‐PUL algorithm, using 30 benchmark PU data sets. Results show that (1) the OP‐PUL algorithm is stable and robust as unlabeled samples and positive samples are increased in unlabeled data sets and (2) the permanent positive samples have a consistent probability distribution with the original positive samples. Moreover, a statistical analysis reveals that POPC in the OP‐PUL algorithm can yield better PUL performances on the 30 data sets in comparison with four well‐known PUL algorithms. This demonstrates that OP‐PUL is a viable algorithm to deal with PUL tasks.
CoLM2S: Contrastive self‐supervised learning on attributed multiplex graph network with multi‐scale information
Authors: Han Beibei , Wei Yingmei , Wang Qingyong , Wan Shanshan
Published: February 2023

Contrastive self‐supervised representation learning on attributed graph networks with Graph Neural Networks has attracted considerable research interest recently. However, there are still two challenges. First, most of the real‐word system are multiple relations, where entities are linked by different types of relations, and each relation is a view of the graph network. Second, the rich multi‐scale information (structure‐level and feature‐level) of the graph network can be seen as self‐supervised signals, which are not fully exploited. A novel contrastive self‐supervised representation learning framework on attributed multiplex graph networks with multi‐scale (named CoLM

2

S) information is presented in this study. It mainly contains two components: intra‐relation contrast learning and inter‐relation contrastive learning. Specifically, the contrastive self‐supervised representation learning framework on attributed single‐layer graph networks with multi‐scale information (CoLMS) framework with the graph convolutional network as encoder to capture the intra‐relation information with multi‐scale structure‐level and feature‐level self‐supervised signals is introduced first. The structure‐level information includes the edge structure and sub‐graph structure, and the feature‐level information represents the output of different graph convolutional layer. Second, according to the consensus assumption among inter‐relations, the CoLM2S framework is proposed to jointly learn various graph relations in attributed multiplex graph network to achieve global consensus node embedding. The proposed method can fully distil the graph information. Extensive experiments on unsupervised node clustering and graph visualisation tasks demonstrate the effectiveness of our methods, and it outperforms existing competitive baselines.
Accuracy analysis of farmer behaviour based on big data and efficient video transmission: A convolutional neural network approach
Authors: Qi Qi , Huo Hongmei
Published: February 2023

The behaviour analysis of farmers is very important to gradually improve the sustainable production capacity of the land and promote the economics reasonable increasement. How to effectively extract video features and identify human behaviour is a current research hotspot. In this paper, the authors propose a convolutional neural network model based on the deformable convolution including a residual module and an attention module. The model fuses and encodes video spatial features on the time axis and extracts semantic information. The authors combine the attention mechanism to extract local and global features in the video, which are used to calculate spatial features and micro‐motion features, respectively. Temporal attention mechanism fuses each micro‐motion feature of video to extract higher‐level semantic features of motion. Next, the authors describe their proposed model based on deep learning. First, the authors introduce a video frame sampling method based on the TRN algorithm. Second, they design a feature extraction and fusion model based on the ResNet model and the attention mechanism that extract local and global features in videos. Finally, the authors classify and identify the extracted video features through the classifier. The authors’ approach shows comparable performance on publicly available datasets.
VISIONS: the VISTA Star Formation Atlas
Authors: Meingast Stefan , Alves João , Bouy Hervé , Petr-Gotzens Monika G. , Fürnkranz Verena , Großschedl Josefa E. , Hernandez David , Rottensteiner Alena , Arnaboldi Magda , Ascenso Joana , Bayo Amelia , Brändli Erik , Brown Anthony G.A. , Forbrich Jan , Goodman Alyssa , Hacar Alvaro , Hasenberger Birgit , Köhler Rainer , Kubiak Karolina , Kuhn Michael , Lada Charles , Leschinski Kieran , Lombardi Marco , Mardones Diego , Mascetti Laura , Miret-Roig Núria , Moitinho André , Mužić Koraljka , Piecka Martin , Posch Laura , Prusti Timo , Peña Ramírez Karla , Ramlau Ronny , Ratzenböck Sebastian , Sacco Germano , Swiggum Cameren , Teixeira Paula Stella , Urban Vanessa , Zari Eleonora , Zucker Catherine
Published: January 2023

VISIONS is an ESO public survey of five nearby (d < 500 pc) star-forming molecular cloud complexes that are canonically associated with the constellations of Chamaeleon, Corona Australis, Lupus, Ophiuchus, and Orion. The survey was carried out with the Visible and Infrared Survey Telescope for Astronomy (VISTA), using the VISTA Infrared Camera (VIRCAM), and collected data in the near-infrared passbands J (1.25 μm), H (1.65 μm), and KS (2.15 μm). With a total on-sky exposure time of 49.4h VISIONS covers an area of 650 deg2, it is designed to build an infrared legacy archive with a structure and content similar to the Two Micron All Sky Survey (2MASS) for the screened star-forming regions. Taking place between April 2017 and March 2022, the observations yielded approximately 1.15 million images, which comprise 19 TB of raw data. The observations undertaken within the survey are grouped into three different subsurveys. First, the wide subsurvey comprises shallow, large-scale observations and it has revisited the star-forming complexes six times over the course of its execution. Second, the deep subsurvey of dedicated high-sensitivity observations has collected data on areas with the largest amounts of dust extinction. Third, the control subsurvey includes observations of areas of low-to-negligible dust extinction. Using this strategy, the VISIONS observation program offers multi-epoch position measurements, with the ability to access deeply embedded objects, and it provides a baseline for statistical comparisons and sample completeness – all at the same time. In particular, VISIONS is designed to measure the proper motions of point sources, with a precision of 1 mas yr−1 or better, when complemented with data from the VISTA Hemisphere Survey (VHS). In this way, VISIONS can provide proper motions of complete ensembles of embedded and low-mass objects, including sources inaccessible to the optical ESA Gaia mission. VISIONS will enable the community to address a variety of research topics from a more informed perspective, including the 3D distribution and motion of embedded stars and the nearby interstellar medium, the identification and characterization of young stellar objects, the formation and evolution of embedded stellar clusters and their initial mass function, as well as the characteristics of interstellar dust and the reddening law.
Skapuladyskinesie: wenn’s im Schultergürtel nicht mehr läuft
Authors: Gunti Annina , Haupt-Bertschy Bettina
Published: February 2023

Klagen Patienten über Schulterbeschwerden, ist die Ursache oft eine Dyskinesie der Skapula. Häufig sind dafür muskuläre Dysbalancen verantwortlich, die sich mit gezielten Übungen gut behandeln lassen.
Untersuchung der Halswirbelsäule bei Sportverletzungen
Authors: von Rottkay Eberhard , Hoffmeister Meike
Published: February 2023

Besteht nur der geringste Verdacht, dass sich ein Sportler an der Halswirbelsäule verletzt hat, müssen die Betreuer genau wissen, was zu tun ist. Denn die Risiken für schwere und langdauernde Beeinträchtigungen sind hoch. Die ersten Untersuchungsschritte sind besonders wichtig.
Palladium-Catalyzed Unimolecular Fragment Coupling of N-Allylamides Bearing a Tethered Nucleophile with the Translocation of an Amide Group
Authors: Tobisu Mamoru , Shimazumi Ryoma , Kodama Takuya
Published: January 2023

The palladium-catalyzed reaction of N-allylamides bearing a tethered nucleophile results in the extrusion of an amide moiety in the form of an isocyanate, with its subsequent capture by the pendant nucleophile­. This reaction involves the net catalytic transposition of an amide group.
Elements-Continuous-Flow Platform for Coupling Reactions and Anti-viral Daclatasvir API Synthesis
Authors: Pabbaraja Srihari , Singh Ajay K. , Mahajan Bhushan , Aand Dnyaneshwar , Purwa Mandeep , Mujawar Taufiqueahmed , Ghosh Subhash
Published: January 2023

A novel nanotextured Ni@Cu material embedded electro-microflow reactor with minimal electrode distance has been employed to synthesize biphenyls via the construction of a new C–C bond. The reported protocol is devoid of noble metals and involves co-reductant/oxidant-free conditions in a fast manner for the synthesis of substituted/unsubstituted biphenyl systems. The electro-reactor volume was optimized for gram-scale biphenyl synthesis and further extended for an integrated total process system reducing the tedious downstream process by selective removal of unwanted chemicals/solvent. The continuous microflow synthesis of daclatasvir has now been accomplished with a good yield.
Investigating the Mechanism of the Catalytic Intramolecular Aza-Wittig Reaction Involved in the Synthesis of 2-Methylbenzothiazole from the Perspective of Bonding Evolution Theory
Authors: Adjieufack Abel Idrice , Champagne Benoît , Liégeois Vincent
Published: January 2023

Bonding evolution theory has been used at the density functional theory level [ωB97X-D exchange-correlation functional, 6-311G(d,p) basis set, and solvent (toluene) effects with polarizable continuum model] to unravel the reaction mechanism of the intramolecular aza-Wittig reaction of 2-(acetylthio)phenyl isocyanate (1) catalyzed by 3-methyl-1-phenyl-2-phospholene 1-oxide (2) to form 2-methylbenzothiazole (3). The reaction involves four steps (transition states) corresponding to (1) the formation of a cycloadduct (O–C then P–N bonds), (2) a decarboxylation leading to the formation of an iminophosphorane, and (3) an intramolecular [2+2] cycloaddition (N–C then P–O bonds) followed by (4) a retro [2+2] cycloaddition (cleavage of the P–N then O–C bonds) to get the product and regenerate the catalyst. Step 1 is the rate-determining step with an activation Gibbs free enthalpy of 21 kcal mol–1 and it is favored with respect to a competitive pathway leading to the formation of another cycloadduct (P–C then O–N bonds). The whole reaction is exergonic with a Gibbs free energy decrease of 31 kcal mol–1, associated with the liberation of a CO2 molecule and the formation of the aromatic benzothiazole. Following the scale of Domingo, the successive steps of the reaction have a polar nature.
Prediction of Lymphovascular and Perineural Invasion of Oral Squamous Cell Carcinoma by Combined Expression of p63 and Cyclin D1
Authors: Al-Rawi Natheer H , Kawas Sausan Al , Ani Muwaffaq Al , Alnuaimi Ahmed Sameer , EL-Sayed Walid , Alrashdan Mohammad S.
Published: January 2023

Objectives The aim of this study was to determine the value of immune expression of p63 and cyclin D1 in the prediction of lymphovascular invasion (LVI) and perineural invasion (PNI) in oral squamous cell carcinoma (OSCC).

Materials and Methods Clinical and histopathologic features of 65 subjects with histologically confirmed OSCC were collected. Tissue microarray blocks representing all subjects were prepared for the immunohistochemical quantification of the nuclear expression of p63 and cyclin D1 using immune ratio plugin of image J software. Image analysis was performed by two independent pathologists. Independent samples t-test, analysis of variance, and receiver operating characteristic curve tests were used for statistical analysis. The level of significance was set at p≤ 0.05.

Results The optimum cutoff value for the prediction of LVI for p63 and cyclin D1 was found to be 100 and 93.2, respectively, while the optimum cutoff value for the prediction of PNI for p63 and cyclin D1 was found to be 95.9 and 94, respectively. p63 and cyclin D1 expression correlated with several clinicopathologic features of the studied population. p63 expression was a significant predictor of moderate/poorly differentiated OSCC compared with well-differentiated OSCC. A parallel combination of positive p63 and cyclin D1 increased the specificity of predicting LVI from 89.1% and 67.4% for either p63 or cyclin D1, respectively, to 93.5% with a positive predictive value of 92.5%. Similarly, the parallel combination of the two markers raised the specificity of predicting PNI from 70% and 77.5% for either p63 or cyclin D1, respectively, to 90% with a positive predictive value of 86.3%.

Conclusion Combined overexpression of nuclear markers p63 and cyclin D1 can be considered as a valuable independent predictor of LVI and PNI, and hence tumor progression, in OSCC.
Neoadjuvant Treatment for Rectal Cancer and Nonoperative Management/Total Neoadjuvant Therapy
Authors: Edwards-Murphy Amy , Neary Peter
Published: February 2023

Treatment of locally advanced rectal cancer remains one of the most challenging in colorectal surgery. It has had an evolving landscape over the past three decades. This review describes the introduction of total neoadjuvant therapy—a term aimed to describe an approach where both systemic chemotherapy and chemoradiation are administered in the preoperative setting. This novel strategy has come to the fore with the strength of well-documented results of recent trials. Its implementation has begun globally, but long-term outcomes and data analysis to identify optimal schedules are eagerly awaited.
Evaluation of the i10-Index in Plastic Surgery Research and its Correlation with Altmetric Attention Scores and Traditional Author Bibliometrics: An Evaluation of a Single Journal
Authors: Shiah Eric , Heiman Adee J. , Ricci Joseph A.
Published: February 2023

Background Although the Hirsch index (H-index) has become one of the most accepted measures of scholarly output, its limitations have led to the proposition of newer alternative metrics. The i10-index, notable for being easy to calculate and free to access, has potential, given its association with the power and ubiquity of Google. This study aims to evaluate the utility of the i10-index for plastic surgery research by examining its relationship with author bibliometrics and article metrics, including the H-index and Altmetric Attention Score (AAS).

Methods Article metrics were extracted from articles published in the highest impact plastic surgery journal, Plastic and Reconstructive Surgery, over a 2-year period (2017–2019). Senior author bibliometrics, including i10-index and H5-index, were obtained from Web of Science. Correlation analysis was performed using Spearman's rank correlation coefficient (rs).

Results A total of 1,668 articles were published and 971 included. Senior author i10-index measurements demonstrated moderate correlation with times emailed (rs = 0.47), and weak correlations with H5-index, total publications, and sum of times cited with and without self-citations. The H5-index correlated very strongly with total publications (rs = 0.91) and sum of times cited (both rs = 0.97), moderately with average citations per item (rs = 0.66) and times emailed (rs = 0.41), and weakly with number of citations by posts, AAS, and times tweeted.

Conclusions Although the i10 strongly correlates with the H5-index, it fails to prove superior to the H5-index in predicting the impact of specific research studies in the field of plastic surgery.
Definition, Documentation, and Classification of Complications in Pediatric Surgical Literature—A Plea for Standardization
Authors: Madadi-Sanjani Omid , Brendel Julia , Kuebler Joachim F. , Ure Benno M.
Published: January 2023

Severity grading systems for complications in surgical patients have been used since 1992. An increasing assessment of these instruments in pediatric surgery is also noticed, without their validation in children. To analyze the current practice, we performed a literature review with focus on the assessment and grading of complications. The review was performed according to the Preferred Reporting Items for Systematic Reviews and Meta-analyses (PRISMA) guidelines. Studies reporting on postoperative complications as a primary or secondary endpoint using a severity grading system were included. Definition for simple adverse events, classification systems used, and the time horizon of postoperative documentation were analyzed. A total of 566 articles were screened, of which 36 met the inclusion criteria. About 86.1% of the papers were retrospective and 13.9% prospective analyses. None of the studies were prospective-randomized trials. Twenty (55.6%) studies did not include a definition of adverse events, whereas the remaining 16 (44.4%) showed variations in their definitions. All studies applied the Clavien-Dindo classification, whereas five (13.9%) additionally used the Comprehensive Complication Index. One study compared alternative grading instruments with the Clavien-Dindo classification, without demonstrating the superiority of any classification in pediatric surgery. Twenty-two studies (61.1%) did not report the time horizon of perioperative complication documentation, while 8 studies (22.2%) used 30 days and 6 studies (16.7%) used 3 months of postoperative documentation. Definition and classification of postoperative complications are inconsistent in the pediatric surgical literature. Establishment of a standardized protocol is mandatory to accurately compare outcome data.
Data Quality in Health Care: Main Concepts and Assessment Methodologies
Authors: Mashoufi Mehrnaz , Ayatollahi Haleh , Khorasani-Zavareh Davoud , Talebi Azad Boni Tahere
Published: January 2023

Introduction In the health care environment, a huge volume of data is produced on a daily basis. However, the processes of collecting, storing, sharing, analyzing, and reporting health data usually face with numerous challenges that lead to producing incomplete, inaccurate, and untimely data. As a result, data quality issues have received more attention than before.

Objective The purpose of this article is to provide an insight into the data quality definitions, dimensions, and assessment methodologies.

Methods In this article, a scoping literature review approach was used to describe and summarize the main concepts related to data quality and data quality assessment methodologies. Search terms were selected to find the relevant articles published between January 1, 2012 and September 31, 2022. The retrieved articles were then reviewed and the results were reported narratively.

Results In total, 23 papers were included in the study. According to the results, data quality dimensions were various and different methodologies were used to assess them. Most studies used quantitative methods to measure data quality dimensions either in paper-based or computer-based medical records. Only two studies investigated respondents' opinions about data quality.

Conclusion In health care, high-quality data not only are important for patient care, but also are vital for improving quality of health care services and better decision making. Therefore, using technical and nontechnical solutions as well as constant assessment and supervision is suggested to improve data quality.
Modeling and hardware implementation of universal interface-based floating fractional-order mem-elements
Authors: Li Ya , Xie Lijun , Zheng Ciyan , Yu Dongsheng , Eshraghian Jason K.
Published: January 2023

Fractional-order systems generalize classical differential systems and have empirically shown to achieve fine-grain modeling of the temporal dynamics and frequency responses of certain real-world phenomena. Although the study of integer-order memory element (mem-element) emulators has persisted for several years, the study of fractional-order mem-elements has received little attention. To promote the study of the characteristics and applications of mem-element systems in fractional calculus and memory systems, a novel universal fractional-order mem-elements interface for constructing three types of floating fractional-order mem-element emulators is proposed in this paper. With the same circuit topology, floating fractional-order memristor, fractional-order memcapacitor, and fractional-order meminductor emulators can be implemented by simply combining the impedances of different passive elements. PSPICE circuit simulation and printed circuit board hardware experiments validate the dynamical behaviors and effectiveness of our proposed emulators. In addition, the dynamic relationship between fractional-order parameters and values of fractional-order impedance is explored in MATLAB simulation. The proposed fractional-order mem-element emulators built based on the universal interface are constructed with a small number of active and passive elements, which not only reduces the cost but also promotes the development of fractional-order mem-element emulators and application research for the future.
Hyperbolic metamaterial nanoparticles random array for thermoplasmonics in the II and III near-infrared windows
Authors: Zhao Yingqi , Iarossi Marzia , Maccaferri Nicolò , Deleye Lieselot , Melle Giovanni , Huang Jian-An , Iachetta Giuseppina , D'Amora Marta , Tantussi Francesco , Isoniemi Tommi , De Angelis Francesco
Published: January 2023

Plasmonic nanostructures capable of converting light to heat have found wide applications, thus giving rise to the field of thermoplasmonics. Among them, the use of gold-based plasmonic structures in near-infrared (NIR) spectral regions has catalyzed substantial research efforts due to the potential impact in clinical therapy applications. However, the photon scattering effect scaling with the square of the nanoparticle volume leads to high scattering and then low absorption efficiency. This limit has hindered the exploitation of gold nanoparticles, especially in NIR II regions above 1000 nm. Here, we make a step forward for overcoming this limitation by introducing hyperbolic metamaterial nanoparticles that are made of multi-layered gold/dielectric nanodisks and exhibit >70% absorption efficiency in the NIR II and III regions. Their high light-to-heat conversion is demonstrated by a much larger temperature increase than that of gold nanodisks with the same amount of gold. Efficient in vitro hyperthermia of living cells with negligible cytotoxicity shows the potential of our platform for versatile bio-medical applications.
A vibrational action spectroscopic study of the Renner–Teller- and spin–orbit-affected cyanoacetylene radical cation HC3N+
Authors: Steenbakkers Kim , Marimuthu Aravindh N. , Redlich Britta , Groenenboom Gerrit C. , Brünken Sandra
Published: January 2023

The linear radical cation of cyanoacetylene, HC3N+ (2Π), is not only of astrophysical interest, being the, so far undetected, cationic counterpart of the abundant cyanoaceteylene, but also of fundamental spectroscopic interest due to its strong spin–orbit and Renner–Teller interactions. Here, we present the first broadband vibrational action spectroscopic investigation of this ion through the infrared pre-dissociation (IRPD) method using a Ne tag. Experiments have been performed using the FELion cryogenic ion-trap instrument in combination with the FELIX free-electron lasers and a Laservision optical parametric oscillator/optical parametric amplifier system. The vibronic splitting patterns of the three interacting bending modes (ν5, ν6, ν7), ranging from 180 to 1600 cm−1, could be fully resolved revealing several bands that were previously unobserved. The associated Renner–Teller and intermode coupling constants have been determined by fitting an effective Hamiltonian to the experimental data, and the obtained spectroscopic constants are in reasonable agreement with previous photoelectron spectroscopy (PES) studies and ab initio calculations on the HC3N+ ion. The influence of the attached Ne atom on the infrared spectrum has been investigated by ab initio calculations at the RCCSD(T)-F12a level of theory, which strongly indicates that the discrepancies between the IRPD and PES data are a result of the effects of the Ne attachment.
Ordinal methods for a characterization of evolving functional brain networks
Authors: Lehnertz Klaus
Published: February 2023

Ordinal time series analysis is based on the idea to map time series to ordinal patterns, i.e., order relations between the values of a time series and not the values themselves, as introduced in 2002 by C. Bandt and B. Pompe. Despite a resulting loss of information, this approach captures meaningful information about the temporal structure of the underlying system dynamics as well as about properties of interactions between coupled systems. This—together with its conceptual simplicity and robustness against measurement noise—makes ordinal time series analysis well suited to improve characterization of the still poorly understood spatiotemporal dynamics of the human brain. This minireview briefly summarizes the state-of-the-art of uni- and bivariate ordinal time-series-analysis techniques together with applications in the neurosciences. It will highlight current limitations to stimulate further developments, which would be necessary to advance characterization of evolving functional brain networks.
Electronic circular dichroism from real-time propagation in state space
Authors: Monti M. , Stener M. , Coccia E.
Published: February 2023

In this paper, we propose to compute the electronic circular dichroism (ECD) spectra of chiral molecules using a real-time propagation of the time-dependent Schrödinger equation (TDSE) in the space of electronic field-free eigenstates, by coupling TDSE with a given treatment of the electronic structure of the target. The time-dependent induced magnetic moment is used to compute the ECD spectrum from an explicit electric perturbation. The full matrix representing the transition magnetic moment in the space of electronic states is generated from that among pairs of molecular orbitals. In the present work, we show the ECD spectra of methyloxirane, of several conformers of L-alanine, and of the Λ-Co(acac)3 complex, computed from a singly excited ansatz of time-dependent density functional theory eigenstates. The time-domain ECD spectra properly reproduce the frequency-domain ones obtained in the linear-response regime and quantitatively agree with the available experimental data. Moreover, the time-domain approach to ECD allows us to naturally go beyond the ground-state rotationally averaged ECD spectrum, which is the standard outcome of the linear-response theory, e.g., by computing the ECD spectra from electronic excited states.
Cavitation bubble dynamics and microjet atomization near tissue-mimicking materials
Authors: Sieber A. B. , Preso D. B. , Farhat M.
Published: February 2023

In recent years, considerable interest has been devoted to the interactions between cavitation bubbles and tissue-mimicking materials due to their promising applications in medicine and biomedical sciences. The strong fluid–structure interaction between a cavitation bubble and these elastic surfaces triggers unique collapse dynamics, characterized by bubble splitting and subsequent microjetting phenomena that can damage adjacent boundaries. In this work, we investigate how the elasticity of the boundary and the distance between the bubble and the elastic surface affect the bubble dynamics and the velocity of its microjet. To this end, we generate single laser-induced cavitation bubbles in the vicinity of agarose hydrogels with different degrees of elasticity and follow the bubble dynamics using high-speed imaging techniques, with a special focus on the formation and evolution of the microjets. We provide a time-resolved evidence of the atomization of the liquid microjet within the bubble, which precedes the establishment of a fully liquid microjet. The atomized portion of the microjet can reach supersonic velocities of up to 2000 ms−1, while the ensuing fully developed liquid microjet travels at averaged speeds of up to 1000 ms−1. To gain further insight into the bubble dynamics leading to the formation of these very fast microjets, we also propose a numerical model based on the boundary integral method and observe a remarkable agreement between the numerical simulations and the experimental observations.
Switching from extrinsic to intrinsic anomalous Hall effect around Lifshitz transition in a Kagome-lattice ferromagnet
Authors: Wang Xiangqi , Tan Jun
Published: February 2023

Lifshitz transition, wherein the Fermi level shifts from the conduction band to the valence band with increasing temperature, offers a promising platform for exploring the interplay between Fermi-surface topology and Berry curvature field. Here, we highlight the discovery of a switching from extrinsic to intrinsic anomalous Hall effect around a Lifshitz transition in the ferromagnetic Kagome-lattice LiMn6Sn6. The temperature-induced Lifshitz transition manifests prominently as a polarity flip of the ordinary Hall resistivity around 100 K, verifying a vital alteration of the Fermi surface topology. Furthermore, LiMn6Sn6 showcases an extrinsic anomalous Hall effect underneath around 100 K, potentially premised on enhanced skew-scattering of spin-cluster with scalar spin chirality that scales quadratically with longitudinal conductivity, which acquires a maximum anomalous Hall conductivity of 1206 Ω−1cm−1. Whereas above the critical temperature, the anomalous Hall conductivity maintains virtually constant at approximately 396 Ω−1cm−1 with an anomalous Hall ratio reaching 8.5%, which substantiates the dissipationless intrinsic Berry curvature mechanism from electronic bands of the Kagome plane with broken time-reversal symmetry avoiding crossing near the Fermi level. Our work provides different perspective on the extrinsic–intrinsic crossover within the framework of a unified theoretical model and sheds light on exploring the essence of anomalous Hall effect, especially in Kagome-lattice magnets.