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ACDLabs
Chromatographic method development continues to be one of the most challenging tasks for separations scientists today. In this article we discuss a comprehensive strategy for investigating design space and optimizing methods using ACD/AutoChrom software. A strategy that combines hardware, software, and personal and organizational knowledge is highlighted. Return on investment is also presented by scientists...

Sherry Myles
The ACD/Spectrus Platform serves to connect analytical content with chemical context enabling collaborative science and faster decision-making Philadelphia, PA (March 18, 2013, PITTCON Booth #1516)—Today ACD/Labs, a leading chemistry software company that develops and commercializes enterprise and desktop solutions to support R&D efforts, and preserve and re-use legacy chemical and analytical knowledge, announced the commercial...

Sherry Myles
The collaborative project PharmaSea will bring European researchers to some of the deepest, coldest and hottest places on the planet. Scientists from the UK, Belgium, Norway, Spain, Ireland, Germany, Italy, Switzerland and Denmark will work together to collect and screen samples of mud and sediment from huge, previously untapped, oceanic trenches. The large-scale, four-year project...

ACDLabs
The elucidated structure of asperjinone, a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment as a basis for comparison and whose chemical shifts contradict the suggested structure.

ACDLabs
InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an SHA-256 hash of the InChI character string. The first block of InChIKey encodes molecular skeleton while the second block represents various kinds of isomerism (stereo, tautomeric, etc.). InChIKey is designed to be a...

Sherry Myles
Toronto, Canada (December 3, 2012)—ACD/Labs is pleased to announce that the Medicinal Chemistry department of Hautes Etudes d’Ingenieur (School of High Studies in Engineering) in Lille, France, will be utilizing ACD/Structure Elucidator to help streamline ongoing research efforts. ACD/Structure Elucidator will be used by the research laboratory of Phillipe Gautret, whose work includes the elucidation...

Sherry Myles
Increasing importation of food and the diversity of potential contaminants have necessitated more analytical testing of these foods. Historically, mass spectrometric methods for testing foods were confined to monitoring selected ions (SIM or MRM), achieving sensitivity by focusing on targeted ion signals. A limiting factor in this approach is that any contaminants not included on...

Sherry Myles
An intuitive interface and expert algorithms help scientists extract answers from analytical data collected from a broad array of instrument makes and types; chemical context and knowledge-sharing tools allow their expertise and findings to benefit the whole organization. Toronto, Canada (October 29, 2012)—ACD/Labs announces that, effective November 1, 2012, the complete portfolio of technique-specific Spectrus...

ACDLabs
Turning a new leaf: The first structures isolated from Thuiaria breitfussi, the breitfussins, are presented. This structural class consists of indole–oxazole–pyrrole units. Limited quantities prevented crystallization; therefore, the structures were solved using a novel combination of AFM, computer-aided structure elucidation (CASE), and DFT calculations. Visualization by AFM determined all the connection points of the cyclic...