Posters on ACD/Labs Software and Solutions

CASE has made huge progress since it was first introduced, and is now considered a reference tool for solving very complex structures. However, there is always the question on what type of 2D experiments should be recorded in order to efficiently solve the problem at hand. In this poster we will examine the effect of various 2D spectra on the elucidation time, illustrated by three different examples.

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In this poster, we examine modern technologies for NMR software development with their advantages and drawbacks for both the programmer and the end user, using specific examples from various implementations.

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This work demonstrates the simultaneous optimization of 3 chromatographic parameters with only 12 experiments. The use of such software tools can help the chromatographer work with minimal time and resources to develop a method in which they have full confidence. Such tools could be further extended by combining them with other useful chromatographic algorithms like physical-property prediction, in order to simulate ideal conditions for new compounds.

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E&L contains large amount of analytical datasets and chemical information of all impurities associated to each study. Luminata's ability to be configurable allows it to handle each step within the extractable and leachable process, to store all meta data for each compound found in the study with its corresponding data.

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In this work we present a generalized method for the reliable detection of multiplets in ¹³C spectra of compounds that also contain ¹⁹F and ³¹P. The method can be easily implemented in software and leads to more consistent detection of the multiplets.

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In this poster by taking advantage of recent programming developments, we will present approaches that enable structure elucidation, under conditions where the initial data contains many ambiguous assumptions. Examples will be presented, and the strengths together with the limitations of each approach will be discussed.

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Here, we report the use of multidimensional NMR predicted spectral databases to elucidate the various isomers in a chlorinated paraffin mixture.

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Describing the use of a NMR spectrometer for the acquisition of standard drugs, the preparation of a database using ACD/Labs Spectrus tools, and examples of how it can be used to identify seized street drug samples.

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Here we present a new informatics framework to support high throughput chemistry data acquired on LC/UV/MS systems. Based on HDF5 technology, this data server allows for 1) multiplexed data storage and 2) facile data processing for an entire well plate worth of data. This serves to keep data relationships together within a complete high throughput experiment, i.e., all data files from an analysis plate can be stored together, retaining data continuity.

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