The effects of drone transportation on routine laboratory, immunohematology, flow cytometry and molecular analyses.

Objectives: Transportation of medical samples between laboratories or hospital sites is typically performed by motorized ground transport. Due to the increased traffic congestions in urban environments, drone transportation has become an attractive alternative for fast shipping of samples. In accordance with the CLSI guidelines and the ISO 15189 standard, the impact of this transportation type on sample integrity and performance of laboratory tests must be thoroughly validated.

Scalable Topological Data Analysis and Visualization for Evaluating Data-Driven Models in Scientific Applications.

With the rapid adoption of machine learning techniques for large-scale applications in science and engineering comes the convergence of two grand challenges in visualization. First, the utilization of black box models (e.g.

Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments.

On the weakly C-H···π hydrogen bonded complexes of sevoflurane and benzene.

A vibrational assignment of the anaesthetic sevoflurane, (CF(3))(2)CHOCH(2)F, is proposed and its interaction with the aromatic model compound benzene is studied using vibrational spectroscopy of supersonic jet expansions and of cryosolutions in liquid xenon. Ab initio calculations, at the MP2/cc-pVDZ and MP2/aug-cc-pVDZ levels, predict two isomers for the 1 : 1 complex, one in which the near-cis, gauche conformer of sevoflurane is hydrogen bonded through its isopropyl-hydrogen atom, the other in which the same conformer is bonded through a bifurcated hydrogen bond with the fluoromethyl hydrogen atoms. From the experiments it is shown that the two isomers are formed, however with a strong population dominance of the isopropyl-bonded species, both in the jet and liquid phase spectra.