Characterization of isotopic abundance measurements in high resolution FT-ICR and Orbitrap mass spectra for improved confidence of metabolite identification

Currently there is limited information available on the accuracy and precision of relative isotopic abundance (RIA) measurements using high-resolution direct-infusion mass spectrometry (HR DIMS), and it is unclear if this information can benefit automated peak annotation in metabolomics. Here we characterize the accuracy of RIA measurements on the Thermo LTQ FT Ultra (resolution of 100,000-750,000) and LTQ Orbitrap (R = 100,000) mass spectrometers. This first involved reoptimizing the SIM-stitching method (Southam, A. D. Anal. Chem. 2007, 79, 4595-4602) for the LTQ FT Ultra, which achieved a ca. 3-fold sensitivity increase compared to the original method while maintaining a root-mean-squared mass error of 0.16 ppm. Using this method, we show the quality of RIA measurements is highly dependent on signal-to-noise ratio (SNR), with RIA accuracy increasing with higher SNR. Furthermore, a negative offset between the theoretical and empirically calculated numbers of carbon atoms was observed for both mass spectrometers. Increasing the resolution of the LTQ FT Ultra lowered both the sensitivity and the quality of RIA measurements. Overall, although the errors in the empirically calculated number of carbons can be large (e.g., 10 carbons), we demonstrate that RIA measurements do improve automated peak annotation, increasing the number of single empirical formula assignments by >3-fold compared to using accurate mass alone.     

Hybrid time domain solvers for the Maxwell equations in 2D

We present a new approach to time domain hybrid schemes for the Maxwell equations. By combining the classical FD‐TD scheme with two unstructured solvers, one explicit finite volume solver and one implicit finite element solver, we achieve a very efficient and flexible second‐order scheme. The second‐order accuracy of the hybrid scheme is verified through convergence studies on perfectly conducting as well as dielectric and diamagnetic circular cylinders. The numerical results also show its superiority to the FD‐TD scheme. Copyright © 2002 John Wiley & Sons, Ltd.     

Surface roughness measurement on machined surfaces using angular speckle correlation

Surface roughness is of great importance in fields, such as tribology, semiconductor technology and medicine. Stylus techniques, in which a stylus is drawn along the surface and the vertical movement of the stylus is recorded, have been used traditionally in measuring surface roughness. Non-contact methods, such as optical ones, have the advantage that they can be used for the in-process measurement of surface roughness. In this paper, results of the measurement of surface roughness using angular speckle-correlation on machined surfaces are presented. Surfaces of approximately 1.6 < R_a < 6.3 μm have been measured, the surfaces being classified in the same manner as when using a stylus instrument. ASC is a technique that also allows in-process measurement of the roughness of surfaces on machined surfaces. A new technique to achieve increased repeatability by using an angle detection unit is also presented in this paper.     

Relaxation versus cognitive therapies for dental fear--A psychophysiological approach.

By separating 127 adult dental-phobic patients according to fear etiology and psychophysiologic response style, the authors investigated the outcome of 2 dental fear treatments. Before and after either relaxation or cognitively oriented treatment, subjects were exposed to neutral and fear-relevant video sequences while the subjects' forehead muscle tension, heart rate, and skin conductance were recorded. Pre- to postintervention differences in self-reported dental fear, general fear, and trait anxiety were analyzed together with psychophysiological data. Both treatments resulted in a significant reduction of dental fear. Despite significant interaction effects of Treatment Modality × Psychophysiological Response Style, it could not be concluded that patients with different fear etiologies or response styles benefit differentially from the 2 treatments given. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Influence of molecular tilt angle on the SHG response of pyroelectric liquid crystal polymers

Second harmonic generation in novel pyroelectric liquid crystal polymers (PLCP) made from a series binary mixtures, was studied using 1100 nm as the fundamental wavelength. The PLCPs were prepared by photo-polymerization of binary mixtures of two monomers which exhibit a smectic C^* phase, A2c (4″-(R)-(−)-2-[(10-acrylo-yloxy)decyl]oxy-3-nitrophenyl 4-{4′-[(11-acryloyloxy)-undecyloxy]phenyl}benzoate) and Alb (4″-((R)-(+)-2-octyloxy)-3″-nitrophenyl 4-(4′-(11-acryloyloxy)undecyloxy)-phenyl)-benzoate). The highest d₁₆ and d₂₃ coefficients were found to be in the range 0.65–0.8 pm/V, and differed depending on the detailed preparation of the sample. All cases of polymers formed from the chiral smectic C* phase showed an SHG-signal with no external field present, indicating that polar order became fixed. The SHG-signal was found to increase with the tilt angle of the FLC molecules.     

Nuclear microscopy in biomedical analysis with special emphasis on clinical metal biology

Nuclear microscopy based upon developments in high energy ion beam techniques is by now an accepted technique in many fields of research. The advancements into the biomedical field have, however, been slower than expected. A major factor explaining this tendency is the availability of nuclear microscopy. This paper reviews briefly the biomedical work using nuclear microscopy that has been carried out since the 4^th International Conference on Nuclear Microprobe Technology and Applications held in Shanghai. Nuclear microscopy of isolated individual blood cells from patients adversely affected by metal exposure from dental amalgam has been performed both before and after removal of the metallic fillings. The elemental profile of blood cells was more or less normalised after treatment. Some of these results will be presented to illustrate a medical application. Results from bulk analysis by ICP-MS of erythrocytes and plasma before and after treatment will also be presented to illustrate the difference in information content between these two approaches as well as the need for complementary information in solving biomedical problems. As part of a larger study of acute porphyria, nuclear microscopy of blood cells was included among the 78 laboratory tests. The approach in this study was unbiased in the sense that no hypothesis was formulated as to which laboratory parameters would be the most explanatory for health or disease. Multivariate discriminant analysis was applied to the large amounts of data acquired. This approach led to the hypothesis that oxidative stress increased the synthesis of manganese-dependent superoxide dismutase in the mitochondria of polymorphonuclear leukocytes, explaining the increase of manganese in these cells. Antioxidant therapy was therefore applied to a couple of patients with porphyria, however, without clinical success.