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A Unified Software Platform for Laboratory Informatics
Poster Title: A Unified Software Platform for Laboratory Informatics
Submitted on 25 Apr 2016
Author(s): Graham A. McGibbon, Hans de Bie, David Hardy, Ryan Sasaki, Patrick Wheeler, Carol Preisig
Affiliations: Advanced Chemistry Development, Inc. (ACD/Labs), Toronto, Canada.
Poster Views: 1,495
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Poster Information
Abstract: One aim of R&D organizations is the strategic assimilation of informatics technology for creating knowledge management infrastructure that copes with the variety and volume of scientific workflows and analytical information generated from modern instrumentation.
However, there are simultaneous pressures to:
• Increase value while lowering cost and simplifying IT infrastructure
• Deploy and maintain software
• Satisfy evolving user requirements and preferences
Summary: Reported here are capabilities in automated workflows involving analytical data with chemical structures. Specifically described is automated homogenization of data from a set of instruments, including NMR structure verification, as one solution.References: 1. T. Ito, T. Odake, H. Katoh, Y. Yamaguchi, M. Aoki, J. Nat. Prod. 2011, 74, 983-8.
2. T.R. Croley, K.D.White, J. Wong, J.H. Callahan, S.M. Musser, M. Antler, V. Lashin, G.A. McGibbon, J. Sep. Sci. 2013, 36, 971-9.
3. J.D. Stafford, T.D. Maloney, D.P. Myers, J.M. Cintron, B.C. Castle, J Pharm Biomed Anal. 2011 Sep 10;56(2):280-92.
4. M. Boruta, SciX 2014. Euclidean Distance Clustering in Spectroscopy, with Applications for Polymorphs, Formulated Products, and Other Areas.
5. S.S. Golotvin, R. Pol, R.R. Sasaki, A. Nikitina, P. Keyes, Magn Reson Chem. 2012, 50, 429-35.
6.S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, R.D. Rutkowske, T.D. Spitzer, Magn. Reson. Chem. 2007, 45, 803-13.
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