Measurement of b-quark fragmentation fractions in p&pmacr; collisions at sqrt

We have studied the production of B hadrons in 1.8-TeV pp[over ˉ] collisions. We present measurements of the fragmentation fractions, f_{u}, f_{d}, f_{s}, and f_{baryon}, of produced b quarks that yield B^{+}, B^{0}, B_{s}^{0}, and Λ[over ˉ]_{b}^{0} hadrons. Reconstruction of five electron-charm final states yields f_{s}/( f_{u}+f_{d})=0.213±0.068 and f_{baryon}/( f_{u}+f_{d})=0.118±0.042, assuming f_{u}=f_{d}. If all B hadrons produced in pp[over ˉ] collisions cascade to one of these four hadrons, we determine f_{u}=f_{d}=0.375±0.023, f_{s}=0.160±0.044, and f_{baryon}=0.090±0.029. If we do not assume f_{u}=f_{d}, we find f_{d}/f_{u}=0.84±0.16.     

Rate coefficients and final states for the dissociative recombination of LiH+

The dissociative recombination of LiH+ ions with low-energy electrons is observed at a storage ring and the final states are analyzed using fragment imaging and field ionization techniques. The rate coefficient is found to be larger than its estimated value used in astrophysical models. Mostly the highest energetically possible Rydberg states of the lithium atom are populated by the reaction, indicating a common trend for molecular recombination via the noncrossing mode.     

A facile direct nucleophilic synthesis of O-(2-[18F]fluoroethyl)-l-tyrosine ([18F]FET) without HPLC purification

Due to favourable in vivo characteristics, its high specificity and the longer half-life of ¹⁸F (109.8 min) allowing for remote-site delivery, O-(2-[¹⁸F]fluoroethyl)-l-tyrosine ([¹⁸F]FET) has gained increased importance for molecular imaging of cerebral tumors. Consequently, the development of simple and efficient production strategies for [¹⁸F]FET could be an important step to further improve the cost-effective availability of [¹⁸F]FET in the clinical environment. In the present study [¹⁸F]FET was synthesized via direct nucleophilic synthesis using an earlier developed chiral precursor, the Ni^II complex of an alkylated (S)-tyrosine Schiff base, Ni-(S)-BPB-(S)-Tyr-OCH₂CH₂OTs. The purification method has been developed via solid phase extraction thereby omitting cumbersome HPLC purification. The suggested SPE purification using combination of reverse phase and strong cation exchange cartridges provided [¹⁸F]FET in high chemical, radiochemical and enantiomeric purity and 35 % radiochemical yield (decay-corrected, 45 min synthesis time). The method was successfully automated using a commercially available synthesis module, Scintomics Hotbox^one. Based on the current results, the proposed production route appears to be well suited for transfer into an automated cassette-type radiosynthesizers without using HPLC.     

Vibrational Predissociation Spectra of C2N− and C3N−: Bending and Stretching Vibrations

We present infrared predissociation spectra of C₂N⁻(H₂) and C ₃N⁻(H₂) in the 300–1850 cm⁻¹ range. Measurements were performed using the FELion cryogenic ion trap end user station at the Free Electron Lasers for Infrared eXperiments (FELIX) laboratory. For C₂N⁻(H₂), we detected the CCN bending and CC−N stretching vibrations. For the C₃N⁻(H₂) system, we detected the CCN bending, the CC−CN stretching, and multiple overtones and/or combination bands. The assignment and interpretation of the presented experimental spectra is validated by calculations of anharmonic spectra within the vibrational configuration interaction (VCI) approach, based on potential energy surfaces calculated at explicitly correlated coupled cluster theory (CCSD(T)-F12/cc-pVTZ−F12). The H₂ tag acts as an innocent spectator, not significantly affecting the C_2,3N⁻ bending and stretching mode positions. The recorded infrared predissociation spectra can thus be used as a proxy for the vibrational spectra of the bare anions.     

Photodissociation spectroscopy of OH+ molecular ions at the TSR storage ring

When infrared active molecular ions are stored in a heavy ion storage ring, a fast beam of vibrationally and rotationally relaxed molecules can be obtained. This opens up new opportunities for various experimental studies in molecular ion physics, particularly those involved with spectroscopy and dissociation dynamics of excited states. The analysis of such experiments is facilitated by the fact that the information on the initial states is able to identify and, therefore, eliminate them from the assignment problem. Moreover, when the intensity of the measured transitions is monitored as a function of storage time, the dependence of these processes on the degree of internal relaxation is revealed. We demonstrate these general principles by application to near threshold dissociation spectroscopy of the OH⁺ molecular ion. The structure of quasibound levels near the dissociation limit of OH⁺ and its dissociation energy are deduced. This revised version was published online in August 2006 with corrections to the Cover Date.     

RMSD and Symmetry

A common approach for comparing the structures of biomolecules or solid bodies is to translate and rotate one structure with respect to the other to minimize the pointwise root-mean-square deviation (RMSD). We present a new, robust numerical algorithm that computes the RMSD between two molecules or all the mutual RMSDs of a list of molecules and, if desired, the corresponding rotation matrix in a minimal number of operations as compared to previous algorithms. The RMSD gradient can also be computed. We address the problem of symmetry, both in alignment (possible alternative alignments due to indistinguishable atoms) as well as geometry. In the latter case, it is possible to have degenerate superposition. A necessary condition is optimal superimposability to one's mirror image. Double (respectively, triple) degeneracy results in a one- (respectively, two)-parameter family of rotations leaving the superposition invariant. The software, frmsd , is freely available at http://www.ams.stonybrook.edu/~coutsias/codes/frmsd.tgz . © 2019 Wiley Periodicals, Inc.     

Verification of a model to predict the influence of particle inertia and gravity on a decaying turbulent particle-laden flow

In an earlier publication some of the authors presented a theoretical model for the calculation of the influence of particle inertia and gravity on the turbulence in a stationary particle-laden flow. In the present publication the model is extended for application to a decaying suspension. Also a comparison is given between predictions made with the model and experimental data (own data and data reported in the literature) on a decaying turbulent flow with particles in a water tunnel or in a wind tunnel. For most of the experiments a prediction with reasonable accuracy and an interpretation is possible by means of the model.     

Radical fluoroarylation in radiochemical synthesis

In this study, we report on the radical [¹⁸F]fluoroarylation of different olefins using 4-[¹⁸F]fluorobenzenediazonium ions to provide a new route to radiopharmaceuticals containing a deactivated, 4-[¹⁸F]fluoro substituted phenyl group. This new methodology was shown to be well suited for the synthesis of ¹⁸F-labelled stilbenes. Stilbene 7 is now accessible within 80 min in 30-45% overall radiochemical yield starting from [¹⁸F]fluoride.