“
“In the title compound, [Zn-2(C10H2O8)(C16H20N4)(H2O)(2)] (n) , the ZnII atom is in a distorted tetrahedral environment, being coordinated by one N atom from a 1,4-bis(3-pyridylmethyl)piperazine (3-bpmp) ligand, two O

atoms from two carboxylate groups of the pyromellitate anion and one water molecule. The distortion of the tetrahedral coordination may be ascribed to the hydrogen bonds between the carboxylate groups and the adjacent water molecules. Each ZnII atom links to three organic ligands and each pyromellitate ligand coordinates to four ZnII atoms, forming a (3,4)-connected infinite three-dimensional framework. O-H…N interactions also occur.”
“Background: SpectraClassifier (SC) is a Java solution for designing and implementing Magnetic Resonance Spectroscopy (MRS)-based classifiers. The main goal of SC is to allow users with selleckchem minimum background knowledge of multivariate statistics to perform a fully automated pattern recognition analysis. SC incorporates feature selection (greedy stepwise approach, either forward or backward), and feature extraction (PCA). Fisher GSK690693 cost Linear Discriminant Analysis is the method of choice for classification.

Classifier evaluation is performed through various methods: display of the confusion matrix of the training and testing datasets; K-fold cross-validation, leave-one-out and bootstrapping as well as Receiver Operating Characteristic (ROC) curves.\n\nResults: SC is composed of the following modules: Classifier design, Data

exploration, Data visualisation, Classifier evaluation, Reports, and Classifier history. It is able to read low resolution ZVADFMK in-vivo MRS (single-voxel and multi-voxel) and high resolution tissue MRS (HRMAS), processed with existing tools (jMRUI, INTERPRET, 3DiCSI or TopSpin). In addition, to facilitate exchanging data between applications, a standard format capable of storing all the information needed for a dataset was developed. Each functionality of SC has been specifically validated with real data with the purpose of bug-testing and methods validation. Data from the INTERPRET project was used.\n\nConclusions: SC is a user-friendly software designed to fulfil the needs of potential users in the MRS community. It accepts all kinds of pre-processed MRS data types and classifies them semi-automatically, allowing spectroscopists to concentrate on interpretation of results with the use of its visualisation tools.”
“Using an ultra-sensitive differential scanning calorimetry (US-DSC), we have investigated the folding and aggregation behaviors of poly(N-isopropylacrylamide) (PNIPAM) chains in dilute and semidilute solutions. In the heating process, the intrachain folding and interchain aggregation simultaneously occur in the dilute solutions, and the ratio of intrachain folding increases with decreasing concentration.