Computer Science for Continuous Data:Survey, Vision, Theory, and Practice of a Computer Analysis System

Building on George Boole's work, Logic provides a rigorous foundation for the powerful tools in Computer Science that underlie nowadays ubiquitous processing of discrete data, such as strings or graphs. Concerning continuous data, already Alan Turing had applied "his" machines to formalize and study the processing of real numbers: an aspect of his oeuvre that we transform from theory to practice.The present essay surveys the state of the art and envisions the future of Computer Science for continuous data: natively, beyond brute-force discretization, based on and guided by and extending classical discrete Computer Science, as bridge between Pure and Applied Mathematics

Simultaneous ambient pressure X-ray photoelectron spectroscopy and grazing incidence X-ray scattering in gas environments

We have developed an experimental system to simultaneously observe surface structure, morphology, composition, chemical state, and chemical activity for samples in gas phase environments. This is accomplished by simultaneously measuring X-ray photoelectron spectroscopy (XPS) and grazing incidence X-ray scattering (GIXS) in gas pressures as high as the multi-Torr regime, while also recording mass spectrometry. Scattering patterns reflect near-surface sample structures from the nano- to the meso-scale. The grazing incidence geometry provides tunable depth sensitivity while scattered X-rays are detected across a broad range of angles using a newly designed pivoting-UHV-manipulator for detector positioning. At the same time, XPS and mass spectrometry can be measured, all from the same sample spot and in ambient conditions. To demonstrate the capabilities of this system, we measured the chemical state, composition, and structure of Ag-behenate on a Si(001) wafer in vacuum and in O$_2$ atmosphere at various temperatures. These simultaneous structural, chemical, and gas phase product probes enable detailed insights into the interplay between structure and chemical state for samples in gas phase environments. The compact size of our pivoting-UHV-manipulator makes it possible to retrofit this technique into existing spectroscopic instruments installed at synchrotron beamlines. Because many synchrotron facilities are planning or undergoing upgrades to diffraction limited storage rings with transversely coherent beams, a newly emerging set of coherent X-ray scattering experiments can greatly benefit from the concepts we present here.Comment: 21 pages, 4 figure

Jitter-correction for IR/UV-XUV pump-probe experiments at the FLASH free-electron laser

Citation: Savelyev, E., Boll, R., Bomme, C., Schirmel, N., Redlin, H., Erk, B., . . . Rolles, D. (2017). Jitter-correction for IR/UV-XUV pump-probe experiments at the FLASH free-electron laser. New Journal of Physics, 19, 13. doi:10.1088/1367-2630/aa652dIn pump-probe experiments employing a free-electron laser (FEL) in combination with a synchronized optical femtosecond laser, the arrival-time jitter between the FEL pulse and the optical laser pulse often severely limits the temporal resolution that can be achieved. Here, we present a pump-probe experiment on the UV-induced dissociation of 2,6-difluoroiodobenzene (C6H3F2I) molecules performed at the FLASH FEL that takes advantage of recent upgrades of the FLASH timing and synchronization system to obtain high-quality data that are not limited by the FEL arrival-time jitter. Wediscuss in detail the necessary data analysis steps and describe the origin of the timedependent effects in the yields and kinetic energies of the fragment ions that we observe in the experiment

Computer Science for Continuous Data Survey, Vision, Theory, and Practice of a Computer Algebra Analysis System

Building on George Boole's work, Logic provides a rigorous foundation for the powerful tools in Computer Science that underlie nowadays ubiquitous processing of discrete data, such as strings or graphs. Concerning continuous data, already Alan Turing had applied "his" machines to formalize and study the processing of real numbers: an aspect of his oeuvre that we transform from theory to practice.The present essay surveys the state of the art and envisions the future of Computer Science for continuous data: natively, beyond brute-force discretization, based on and guided by and extending classical discrete Computer Science, as bridge between Pure and Applied Mathematics

Coulomb-explosion imaging of concurrent photodissociation dynamics

The dynamics following laser-induced molecular photodissociation of gas-phase CH2BrI at 271.6 nm were investigated by time-resolved Coulomb-explosion imaging using intense near-IR femtosecond laser pulses. The observed delay-dependent photofragment momenta reveal that CH2BrI undergoes C-I cleavage, depositing 65.6% of the available energy into internal product states, and that absorption of a second UV photon breaks the C-Br bond of CH2Br. Simulations confirm that this mechanism is consistent with previous data recorded at 248 nm, demonstrating the sensitivity of Coulomb-explosion imaging as a real-time probe of chemical dynamics

Modified polysulfones. VI. Preparation of polymer membrane materials containing benzimine and benzylamine groups as precursors for molecularly imprinted sensor devices

A modified polysulfone containing benzylamine groups was synthesized as a reactive membrane material. Polysulfone was activated at the ortho-sulfone site by direct lithiation with n-butyllithium, and the resulting lithiated polysulfone was then reacted with benzonitrile; this yielded a polymer with pendant benzimine groups. The structure was confirmed by NMR and IR spectroscopy and by the transformation of imine to ketone by acid hydrolysis. The polymeric benzimine was also reduced to benzylamine with sodium cyanoborohydride in an acidic medium. The structure and degree of substitution of both benzylamine derivatives were determined by NMR and IR spectroscopy. The modified polysulfone containing benzylamine groups initiated the polymerization of N-carboxyanhydride of gamma-benzyl-L-glutamate [Glu(OBzl)-NCA]. The side-chain oligopeptide of Glu(OBzl)-NCA attached to polysulfone was converted into molecular recognition sites.NRC publication: Ye