Tamdem quadrupole fourier transform mass spectrometry

Tandem quadrupole Fourier transform mass spectrometry is shown to be a practical technique for the determination of molecular weights. Samples in the mass range up to 6000 daltons can be routinely analyzed at the 0.1–1.0 pmol level. Ions indicative of molecular weight are generated by particle bombardment, transmitted to and trapped inside a superconducting magnetic field and mass analyzed. Additional structural information is obtained by exposing the trapped ions to photons generated by an argon fluoride excimer laser to effect laser photodissociation. Sequence analysis of oligopeptides fractionated by liquid chromatography is discussed. Application of the technique to the structural chacterization of proteins isolated by two-dimensional gel electrophoresis is also demonstrated.     

A new paradigm for signal processing of Raman spectra using a smoothing free algorithm: Coupling continuous wavelet transform with signal removal method

Noise removal is considered a primary and inevitable step for background correction in experimentally obtained Raman spectra. Employing an appropriate algorithm for a smoothing‐free background correction technique not only increases the speed but also eliminates unwanted errors from the smoothing algorithms. Herein, we show a new smoothing‐free method for background correction, which we developed by merging continuous wavelet transform and signal removal method, which in combination, could be applied to noisy signals without smoothing. We used wavelet transformation for suppressing the side effects of noise and eliminating peaks from the spectrum, thereby providing spectral sections purely related to the background to be used in the background correction process. We applied a range of statistical analyses to test the performance of this algorithm, wherein a low deviation in background correction procedure was observed. Additionally, when we tested this algorithm for experimentally obtained real Raman spectra, it showed good capability to correct background of noisy signals without the requirement of a smoothing process. Copyright © 2013 John Wiley & Sons, Ltd.     

Self-assembly of main chain liquid crystalline polymers via heteromeric hydrogen bonding

Complexation between pyridines and carboxylic acids is driven by hydrogen bonding. This simple, single hydrogen bond is shown to be capable of serving concomitantly as both the agent of liquid crystallinity and as the coupling bond generating an extended linear chain structure. Three such complexes made from an aromatic diacid and three structurally different bis pyridyls were prepared. In each case the association complex self-assembles into an organized liquid crystalline phase. Discussion of this complexation as a step-growth polymerization process is presented along with an examination of the suitability of various methods for characterizing these materials.     

Parallel Computing for Long-Time Simulations of Calcium Waves in a Heart Cell

Calcium waves are modeled by parabolic partial differential equations, whose simulation codes contain Krylov subspace methods as computational kernels. This paper presents GPU-based parallel computations for the conjugate gradient method applied to the finite difference discretization of a Poisson equation as prototype problem for the computational kernel. The CUDA algorithm tests the three memory systems of global memory, texture memory, and shared memory of a CUDA-enabled GPU. Due to the caching mechanism and coalesced read/write operations, the CUDA algorithm using global memory and single precision floating point numbers outperforms algorithms accessing texture memory and the shared memory. (© 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)