基于CEST机制的pH成像方法、原理和应用

化学交换饱和转移（Chemical Exchange Saturation Transfer,CEST）技术作为一种新型的磁共振成像（Magnetic Resonance Imaging,MRI）技术.它的原理为溶质池中被激发饱和的质子与游离水中未被饱和的质子间的化学交换,能够引起水质子磁共振信号的下降,从而获得组织内生物分子的相关信息.由于质子间的交换速率k_ex与组织微环境的pH值之间存在直接联系,因而可以通过溶质质子的CEST信号对活体组织进行pH成像.目前用于pH成像的溶质分子既包括内源性游离的蛋白质、多肽分子,还包括一系列的外源性小分子和金属螯合物.通过不同类型的比率法、内源性胺和酰胺浓度-独立检测（Amine and Amide Concentration-independent Detection,AACID）等成像方法,能够获得肾脏、中风脑组织以及肿瘤组织的pH图谱.本文详细总结了2000年以来利用CEST技术进行pH成像方面的研究进展,包括对比剂、成像方法和相关应用,展望了活体组织pH成像的发展趋势和应用前景.     

Spatial Prediction of Current and Future Flood Susceptibility: Examining the Implications of Changing Climates on Flood Susceptibility Using Machine Learning Models

The main aim of this study was to predict current and future flood susceptibility under three climate change scenarios of RCP2.6 (i.e., optimistic), RCP4.5 (i.e., business as usual), and RCP8.5 (i.e., pessimistic) employing four machine learning models, including Gradient Boosting Machine (GBM), Random Forest (RF), Multilayer Perceptron Neural Network (MLP-NN), and Naïve Bayes (NB). The study was conducted for two watersheds in Canada, namely Lower Nicola River, BC and Loup, QC. Three statistical metrics were used to validate the models: Receiver Operating Characteristic Curve, Figure of Merit, and F1-score. Findings indicated that the RF model had the highest accuracy in providing the flood susceptibility maps (FSMs). Moreover, the provided FSMs indicated that flooding is more likely to occur in the Lower Nicola River watershed than the Loup watershed. Following the RCP4.5 scenario, the area percentages of the flood susceptibility classes in the Loup watershed in 2050 and 2080 have changed by the following percentages from the year 2020 and 2050, respectively: Very Low = −1.68%, Low = −5.82%, Moderate = +6.19%, High = +0.71%, and Very High = +0.6% and Very Low = −1.61%, Low = +2.98%, Moderate = −3.49%, High = +1.29%, and Very High = +0.83%. Likewise, in the Lower Nicola River watershed, the changes between the years 2020 and 2050 and between the years 2050 and 2080 were: Very Low = −0.38%, Low = −0.81%, Moderate = −0.95%, High = +1.72%, and Very High = +0.42% and Very Low = −1.31%, Low = −1.35%, Moderate = −1.81%, High = +2.37%, and Very High = +2.1%, respectively. The impact of climate changes on future flood-prone places revealed that the regions designated as highly and very highly susceptible to flooding, grow in the forecasts for both watersheds. The main contribution of this study lies in the novel insights it provides concerning the flood susceptibility of watersheds in British Columbia and Quebec over time and under various climate change scenarios.     

The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data

Data intense processes such as the establishment of quantitative structure–property relationships, the design of novel compounds and also the validation of new quantum chemical methods call for a structured approach for the processing of the results. Whereas in quantum chemistry there are established de facto standards for the computational methods, community standards for [exchange-] data formats are still under development. In this article we present a benchmark study of the (auxiliary-) basis set dependence of the binding energies of an array of conformers of the ethene dimer using the RI-MP2-F12 method. The study was performed using a version of the TURBOMOLE program package modified to provide output in an extended CML format to be imported in an eXist database. This infrastructure for the generation, archival, analysis, and exchange of quantum chemical data is briefly introduced in this article.