Method for Indexing Crystalline Solid Forms

Crystalline solid forms may be characterized by their unit cell parameters through a process known as indexing. An embodiment of the invention searches for the unit cell parameters of a crystalline solid form using a Monte-Carlo algorithm that incorporates certain rules to reduce search space. Anoth...

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Hauptverfasser: STAHLY BARBARA C, BATES SIMON, IVANISEVIC IGOR
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creator STAHLY BARBARA C
BATES SIMON
IVANISEVIC IGOR
description Crystalline solid forms may be characterized by their unit cell parameters through a process known as indexing. An embodiment of the invention searches for the unit cell parameters of a crystalline solid form using a Monte-Carlo algorithm that incorporates certain rules to reduce search space. Another embodiment refines the results of the search to identify the correct unit cell parameters of the crystalline solid form. These methods may be automated, conveniently requiring little interaction from the user. The indexing method of the invention may be applied, for example, to distinguish between different crystalline solid forms of a substance.
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subjects AGRICULTURE
ANIMAL HUSBANDRY
BIOCIDES, e.g. AS DISINFECTANTS, AS PESTICIDES, AS HERBICIDES
FISHING
FORESTRY
HUMAN NECESSITIES
HUNTING
INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES
MEASURING
PEST REPELLANTS OR ATTRACTANTS
PHYSICS
PLANT GROWTH REGULATORS
PRESERVATION OF BODIES OF HUMANS OR ANIMALS OR PLANTS OR PARTSTHEREOF
TESTING
TRAPPING
title Method for Indexing Crystalline Solid Forms
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