A device for analyzing data obtained by mass spectrometry, includes: a data acquisition section that acquires mass spectrometry data obtained by first mass spectrometry including subjecting a precursor ion derived from a sample to a reaction using a radical; a first data generation section that generates first data showing two or more candidate structures of a molecule contained in the sample or the precursor ion; a second data generation section that generates second data showing a mass-to-charge ratio or a detected intensity of a product ion generated in a case of subjecting the precursor ion having each of the structures to the reaction; and an information generation section that generates information about identification of the molecule contained in the sample.

A system and method for molecular design and simulation is disclosed. In one aspect, a system for simulating a molecular structure includes a processor configured to simulate the molecular structure, a head-mounted display (HMD) configured to display the molecular structure, and at least one handheld input device. The input device may be configured to: receive input from a user, the input being indicative of movement of the handheld input device in 6 degrees-of-freedom (DoF), and selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF to one of a plurality of defined techniques for altering the molecular structure. The processor may be configured to modify the molecular structure based on the received input as mapped to the selected defined technique.

A system and method for molecular design and simulation is disclosed. In one aspect, a system for simulating a molecular structure includes a processor configured to simulate the molecular structure, a head-mounted display (HMD) configured to display the molecular structure, and at least one handheld input device. The input device may be configured to: receive input from a user, the input being indicative of movement of the handheld input device in 6 degrees-of-freedom (DoF), and selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF to one of a plurality of defined techniques for altering the molecular structure. The processor may be configured to modify the molecular structure based on the received input as mapped to the selected defined technique.

A method for automatically generating a universal set of stereoisomers of an organic molecule. The method includes: (1) segmenting an input molecule into a group of fragments; (2) matching the obtained isomer fragments with fragment templates in a fragment template library; (3) generating all isomers of the corresponding fragments according to fragment template information; and (4) traversing all the isomer fragments and sites thereof, and assembling the fragments at the two ends of a broken bond in the step (1) according to all possible sites of a broken-bond atom to obtain all stereoisomers; and if filtering is needed, performing filtering according to a specified filtering rule.

This disclosure provides new methods for the design and development of ethylene polymerization catalysts, including Group 4 metallocene catalysts such as zirconocenes, which are based on an improved ability to adjust co-monomer incorporation into the polymer. Computational analyses with and without dispersion corrections revealed that designing catalyst scaffolds which induce stabilizing non-covalent dispersion type interactions with incoming -olefin co-monomers can be used to modulate co-monomer selectivity into the polyethylene chain. Demonstrated herein is a lack of correlation of computed G.sup. values against experimental G.sup. values when the dispersion correction (D3BJ) was disabled, and B3LYP was used in the absence of Grimme's D3 dispersion and Becke-Johnson (BJ) dampening, but a correlation of computed against experimental G.sup. with B3LYP+D3BJ, which are used to design new catalyst scaffolds.

This disclosure provides new methods for the design and development of ethylene polymerization catalysts, including Group 4 metallocene catalysts such as zirconocenes, which are based on an improved ability to adjust co-monomer incorporation into the polymer. Computational analyses with and without dispersion corrections revealed that designing catalyst scaffolds which induce stabilizing non-covalent dispersion type interactions with incoming -olefin co-monomers can be used to modulate co-monomer selectivity into the polyethylene chain. Demonstrated herein is a lack of correlation of computed G.sup. values against experimental G.sup. values when the dispersion correction (D3BJ) was disabled, and B3LYP was used in the absence of Grimme's D3 dispersion and Becke-Johnson (BJ) dampening, but a correlation of computed against experimental G.sup. with B3LYP+D3BJ, which are used to design new catalyst scaffolds.

The disclosure relates to determination of likelihood of suffering a renal disease. Particularly, the disclosure relates to using data derived from isotopic ratios of hydrogen and oxygen of water in biological samples for determination of likelihood of suffering a renal disease.

The disclosure relates to determination of likelihood of suffering a renal disease. Particularly, the disclosure relates to using data derived from isotopic ratios of hydrogen and oxygen of water in biological samples for determination of likelihood of suffering a renal disease.

A general field simulator for generating scattered fields arising from an incident field interacting with a physical body. A general field simulator generates a patch data structure from a logical representation of a physical object, generates an approximation mesh, deforms the approximation mesh to generate approximators associated with a target point, and generates a surface field component based on approximators and a guess density. A general field simulator may generate an edge deformed mesh based on an edge deformation change of variables when a patch includes an edge.

The described technology may include processes to model acid-base homeostasis in normal patients and under acid-base disorder conditions. In one embodiment, a method may include an acid-base homeostasis analysis. The method may include, via a processor of a computing device: providing a physiological acid-base model configured to model acid-base homeostasis of a virtual patient, the physiological acid-base model to: determine a plurality of operating parameters for an HCO.sub.3/CO.sub.2 buffering system having renal and pulmonary regulatory mechanisms, determine acid-base information comprising a bicarbonate concentration, a carbon dioxide concentration, and a free hydrogen ions concentration via simulating the HCO.sub.3/CO.sub.2 buffering system, and determine predicted patient information based on the acid-base information. Other embodiments are described.