Comprehensive software suite for the operation, maintenance, and evaluation of an ion mobility spectrometer

Scientific applications of Ion Mobility Spectrometry require the ability to easily compare data between different laboratories. Reduced mobility values attempt to provide this functionality, but no standard exists for the collection and manipulation of the raw data obtained during an IMS experiment. We have created a comprehensive software suite based on the LabVIEW programming language that can be used to collect and interpret IMS data. The software may be used to collect data from a stand-alone IMS cell, a voltage sweep IMS cell, or a coupled chromatography-IMS system, and this framework may be adapted to incorporate mass spectral data analysis as well. This software is provided under an open source license for the benefit of the IMS community.     

Precision of Hole-Drilling Residual Stress Depth Profile Measurements and an Updated Uncertainty Estimator

Background

Measurement precision and uncertainty estimation are important factors for all residual stress measurement techniques. The values of these quantities can help to determine whether a particular measurement technique would be viable option.

Objective

This paper determines the precision of hole-drilling residual stress measurement using repeatability studies and develops an updated uncertainty estimator.

Methods

Two repeatability studies were performed on test specimens extracted from aluminum and titanium shot peened plates. Each repeatability study included 12 hole-drilling measurements performed using a bespoke automated milling machine. Repeatability standard deviations were determined for each population. The repeatability studies were replicated using a commercially available manual hole-drilling milling machine (RS-200, Micro-Measurements). An updated uncertainty estimator was developed and was assessed using an acceptance criterion. The acceptance criterion compared an expected percentage of points (68%) to the fraction of points in the stress versus depth profile where the measured stresses ± its total uncertainty contained the mean stress of the repeatability studies.

Results

Both repeatability studies showed larger repeatability standard deviations at the surface that decay quickly (over about 0.3 mm). The repeatability standard deviation was significantly smaller in the aluminum plate (max ≈ 15 MPa, RMS?≈?6.4 MPa) than in the titanium plate (max ≈ 60 MPa, RMS?≈?21.0 MPa). The repeatability standard deviations were significantly larger when using the manual milling machine in the aluminum plate (RMS?≈?21.7 MPa), and for the titanium plate (RMS?≈?18.9 MPa).

Conclusions

The single measurement uncertainty estimate met a defined acceptance criterion based on the confidence interval of the uncertainty estimate.

     

Asymptotic Axially Symmetric Deformations for Perfectly Elastic Neo-Hookean and Mooney Materials

For axially symmetric deformations of the perfectly elastic neo-Hookean and Mooney materials, formal series solutions are determined in terms of expansions in appropriate powers of 1/R, where R is the cylindrical polar coordinate for the material coordinates. Remarkably, for both the neo-Hookean and Mooney materials, the first three terms of such expansions can be completely determined analytically in terms of elementary integrals. From the incompressibility condition and the equilibrium equations, the six unknown deformation functions, appearing in the first three terms can be reduced to five formal integrations involving in total seven arbitrary constants A, B, C, D, E, H and k ², and a further five integration constants, making a total of 12 integration constants for the deformation field. The solutions obtained for the neo-Hookean material are applied to the problem of the axial compression of a cylindrical rubber tube which has bonded metal end-plates. The solution so determined is approximate in two senses; namely as an approximate solution of the governing equations and for which the stress free and displacement boundary conditions are satisfied in an average manner only. The resulting load-deflection relation is shown graphically. The solution so determined, although approximate, attempts to solve a problem not previously tackled in the literature.      

Wave-like deformations for oscillating carbon nanotubes

Carbon nanostructures such as nanotubes and fullerenes, represent future materials because of their remarkable mechanical, electrical and thermal properties. Double-walled carbon nanotubes are widely studied as possible gigahertz oscillators, where the inner tube oscillates within the outer tube. These oscillators are believed to generate frequencies in the gigahertz range and typically of the order of 1–74 GHz. They are also known to generate wave-like formations on the outer surface. In this paper, we study such induced deformations on the surface of the outer tube, as generated by the moving inner tube. Following previous authors we assume that double-walled carbon nanotubes can be modelled as transversely isotropic linearly elastic materials. Using a previously derived approximate force distribution for the resultant van der Waals forces arising from the interatomic interactions, we solve a dynamic linearly elastic problem, and show that the resulting solution exhibits wave-like behaviour.     

Screening of rationally designed oligopeptides for Listeria monocytogenes detection by means of a high density colorimetric microarray

The aim of this work was to optimize, by means of molecular modeling software, biomimetic-based traps for pathogen detection suitable for analytical applications like screening or pre-analytical methods. The pathogen prototype system chosen was Listeria monocytogenes because of the large number of X ray and NMR structures available. 298 oligopeptides were computationally designed mimicking the binding pocket of the mammalian protein E-cadherin, the target of Listeria monocytogenes adhesion, internalin A. The contribution of individual peptides to bind was investigated using FRED, a protein-ligand docking program. Ten peptides were selected for experimental analysis taking as selection parameters the length, the position in the docking pocket and the score of simulated binding energy. A series of competition assays were carried out using high density colorimetric microarray using various bacteria species (Listeria monocytogenes, Listeria monocytogenes genetically modified without internalin A, Listeria innocua and Lactococcus lactis) in solution with computationally selected peptides. The data demonstrated that peptides could be able to distinguish Listeria monocytogenes with an EC₅₀ up to 10⁷cfu × mL^?1. In particular the peptide with the best calculated binding score gave the highest statistically unambiguous response toward Listeria monocytogenes compared to other bacteria, demonstrating that rationally simulated approach can be useful as preliminary screening in the choice of biomimetic ligands.     

Stock Control and the Undershoot of the Re-order Level

Practical stock-control systems are frequently based on a policy of reviewing the stock balance and placing an order if this has fallen to or below a set level R. In order to facilitate the calculation of the control parameters, the assumption is generally made that the stock balance is exactly R when an order is placed, whereas in practice it may have fallen below R. This paper uses a steady-state analysis to evaluate some relatively simple adjustments which may be incorporated to handle this undershoot.     

An approximate solution for planar solidification with Newton cooling at the surface

Summary The classical moving boundary problem for the planar freezing of a semi-infinite saturated liquid with Newton cooling at the wall is well known not to admit an exact solution. Existing perturbation solutions are valid only when the Stefan number is large. Further, since the implementation of the Newton cooling condition involves the step size, numerical solutions are only accurate if extremely small sizes are taken which involves large computing times. Here two new approximate analytic solutions are obtained, the first is an initial or starting solution while the second is valid for subsequent times. In the limit of large Stefan number the pseudo-steady state and first order corrected motions arise from both approximations. Further, in the limit of no Newton cooling at the wall the large time solution gives rise to precisely the well known Stefan or Neumann solution. The validity of the approximations is illustrated numerically with reference to previous work and known upper and lower bounds.

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Zusammenfassung Das klassische Problem der Bestimmung der variablen Grenze beim Gefrieren eines halbunendlich gesättigten Fluids mit Newton-Kühlung an der Wand besitzt bekanntlich keine geschlossene Lösung. Näherungslösungen sind nur für große Stefan-Zahlen bekannt. Bei Newton Kühlung erfordern die gängigen numerischen Methoden eine Schrittweite, die so klein ist, daß genaue Resultate große Rechenzeiten erfordern. Hier werden zwei Näherungslösungen konstruiert, die eine für kleine und die andere für große Zeiten. Im Fall einer großen Stefan-Zahl erhalten wir mit beiden Lösungen einen pseudostationären Zustand mit Korrekturen erster Ordnung. Der Grenzfall der verschwindenden Newton-Kühlung ergibt genau die bekannte Stefan-oder Neumann-Lösung. Im allgemeinen Fall wird die Gültigkeit der Näherung durch Vergleich mit Resultaten früherer Arbeiten sowie mit bekannten oberen und unteren Schranken verifiziert.