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Publications and Presentations made in 2004 |
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December 13 - 14, 2004, Metabolic Profiling: Pathways in Discovery, Lake Buena Vista, FL, USA
"Intelligent Bucketing for Metabonomics - Part 2"
Brent Lefebvre, Ryan Sasaki, Sergey Golotvin, Andrew Nicholls
Download the poster in Adobe Acrobat format (1.22 Mb PDF file). Journal of Magnetic Resonance, Volume 171, Issue 1, November 2004, Pages 1-3
Addendum to "Using neural networks for 13C NMR chemical shift prediction - comparison with traditional methods"
Jens Meiler, Brent Lefebvre, Antony Williams and Michel Hachey
Read the abstract or download the addendum at the ScienceDirect® website in HTML or Adobe Acrobat format (599 Kb PDF file). November 7 - 11, 2004, AAPS Annual Meeting & Exposition, Baltimore, MD, USA
"Property-Based Design Methodology III: Identifying Creative Substituents"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (117 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Advanced Chemical Structure Drawing and Handling within the ACD/Labs Architecture"
Guy Desmarquets
Read the abstract or download the presentation in MS PowerPoint (1.12 Mb ZIP file) or Adobe Acrobat format (1.09 Mb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"ACD/SpecManager in a Development Environment"
Michael Boruta
Read the abstract or download the presentation in MS PowerPoint (612 Kb ZIP file) or Adobe Acrobat format (564 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Advanced UV-IR and Curve Processing"
Michael Boruta
Read the abstract or download the presentation in MS PowerPoint (512 Kb ZIP file) or Adobe Acrobat format (514 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"IR Verification and Interpretation"
Michael Boruta
Read the abstract or download the presentation in MS PowerPoint (825 Kb ZIP file) or Adobe Acrobat format (420 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"The Advantages of Predicting pKa in Chromatographic Method Development"
Mike McBrien
Read the abstract or download the presentation in MS PowerPoint (355 Kb ZIP file) or Adobe Acrobat format (462 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Elucidating Chemical Structures Using ACD/Labs' NMR Software"
Brent Lefebvre, Gavin Shear, Mikhail Elyashburg, Kirill Blinov, Arvin Moser
Read the abstract or download the presentation in MS PowerPoint (484 Kb ZIP file) or Adobe Acrobat format (632 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"The Workflow and Use of: 1H, 13C, 31P, 19F and 15N Content Databases"
Brent Lefebvre, Andrew Anderson (Presenter: Gerd Rheinwald)
Read the abstract or download the presentation in MS PowerPoint (925 Kb ZIP file) or Adobe Acrobat format (1.43 Mb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"The Benefits of Distributed-Assisted Verification"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (421 Kb ZIP file) or Adobe Acrobat format (880 Kb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Advanced Reporting with ACD/Labs' Manager Products"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (1.49 Mb ZIP file) or Adobe Acrobat format (1.11 Mb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Advanced 1D and 2D NMR Processing"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (2.11 Mb ZIP file) or Adobe Acrobat format (1.78 Mb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Update Server for Intranets"
Gerd Rheinwald (ScienceServe GmbH)
Read the abstract or download the presentation in MS PowerPoint (238 Kb ZIP file) or Adobe Acrobat format (1 Mb PDF file). October 19 - 21, 2004, ACD/Labs 5th Annual European Users' Meeting 2004 (EUM)
"Managing Software Licenses Using the License Server"
Gerd Rheinwald (ScienceServe GmbH)
Read the abstract or download the presentation in MS PowerPoint (1.27 Mb ZIP file) or Adobe Acrobat format (957 Kb PDF file). October 21, 2004, 1st Annual PhysChem Symposium: Early ADME and Medicinal Chemistry
"Techniques for Improving LogP Prediction"
Karim Kassam, Fedor Gorohov, Eduard Kolovanov
Read the abstract or download the presentation in MS PowerPoint (802 Kb ZIP file) or Adobe Acrobat format (742 Kb PDF file). October 21, 2004, 1st Annual PhysChem Symposium: Early ADME and Medicinal Chemistry
"Property Based Design - ACD/MedChem Advisor"
Karim Kassam, Eduard Kolovanov
Read the abstract or download the presentation in MS PowerPoint (1.47 Mb ZIP file) or Adobe Acrobat format (1.18 Mb PDF file). October 18 - 21, 2004, CPSA, Princeton, NJ, USA
"Accelerating Chiral Chromatographic Method Development with Software Tools"
Margaret Antler, Michael McBrien, Patrick Piras, Christian Roussel, Bernhard Koppenhoefer
Read the abstract or download the poster in Adobe Acrobat format (272 Kb PDF file). October 18 - 21, 2004, CPSA, Princeton, NJ, USA
"Application of Structure-based pKa Prediction to Reversed-Phase Chromatographic Method Development"
Michael McBrien, Eduard Kolovanov, Vadim Tashlitsky
Read the abstract or download the poster in Adobe Acrobat format (614 Kb PDF file). October 4 - 6, 2004, Preclinical Development Forum, San Diego, CA
"How to Come up With Practical Suggestions for Chemists"
Andrew Anderson
Download the presentation in MS PowerPoint (935 Kb ZIP file) or Adobe Acrobat format (1.06 Mb PDF file). October 3 - 7, 2004, FACSS, Portland, OR, USA
"Infrared and Raman Spectroscopy - How to Capture and Retain the Knowledge We Acquire"
Michael Boruta, Michel Hachey, Antony Williams
Download the poster in Adobe Acrobat format (1.07 Mb PDF file). October 3 - 7, 2004, FACSS, Portland, OR, USA
"Computer Assisted Structure Verification and Interpretation of Infrared and Raman Spectra"
Michael Boruta, Michel Hachey, Andrey Bogomolov, Eugene Karpushkin, Tony Williams
Download the poster in Adobe Acrobat format (1.9 Mb PDF file). Modern Drug Discovery. 2004; 7(9): 41-44
"Understanding Polyelectrolytes"
Robert S. DeWitte
Read the summary or download the article in PDF format.
Current Drug Discovery, September 2004; 29-32
"A Practical Approach to Improving Drug Transport in Tumors"
Frederik B. Pruijn, Robert S. DeWitte
Read the summary or download the article in PDF format. September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"Verifying and Elucidating Chemical Structures Using ACD/Labs NMR Software"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (910 Kb ZIP file) or Adobe Acrobat format (627 Kb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"The Chronicles of an Elucidator Rookie: What You Need to Know to Succeed with ACD/Structure Elucidator"
Read the abstract or download the presentation in MS PowerPoint (4.44 Mb ZIP file) or Adobe Acrobat format (1.66 Mb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"Where is the Value in Content Databases"
Andrew Anderson
Read the abstract or download the presentation in MS PowerPoint (1.34 Mb ZIP file) or Adobe Acrobat format (0.99 Mb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"New Developments in 2D NMR Data Management and Analysis"
Ryan Sasaki, Brent Lefebvre, Arvin Moser
Read the abstract or download the presentation in MS PowerPoint (1.70 Mb ZIP file) or Adobe Acrobat format (1.16 Mb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"XNMR Prediction in Spectrum Problem Solving"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (484 Kb ZIP file) or Adobe Acrobat format (384 Kb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"Real-World Examples Utilizing ACD/Labs' 13C Prediction and Processing Software in Rapid Structure Determination"
Mark Mowery
Read the abstract or download the presentation in MS PowerPoint (1.69 Mb ZIP file) or Adobe Acrobat format (1.58 Mb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"ACD/Labs Workflow Management, Automation and Intranet Tools"
Tony Williams, Andrew Anderson
Read the abstract or download the presentation in MS PowerPoint (2.92 Mb ZIP file) or Adobe Acrobat format (1.33 Mb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"The Benefits of Distributed Verification"
Brent Lefebvre, Andrew Anderson, Rob DeWitte, Arvin Moser
Read the abstract or download the presentation in MS PowerPoint (455 Kb ZIP file) or Adobe Acrobat format (436 Kb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage"
Mikhail Kvasha, Dmitry Mityushev, Brent Lefebvre, Arvin Moser, Antony Williams
Download the poster in Adobe Acrobat format (383 Kb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"A Completely Automated Structure Elucidation System"
Kirill Blinov, Mike Frey, Chip Detmer, Brent Lefebvre
Download the poster in Adobe Acrobat format (556 Kb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"Intelligent Bucketing for Metabonomics - Part 1"
Brent Lefebvre, Sergey Golotvin, Laura Schoenbachler, Richard Beger, Peter Price, Judit Megyesi, Robert Safirstein
Download the poster in Adobe Acrobat format (632 Kb PDF file). September 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO, USA
"Spectrum-Structure Verification Accuracy"
Ryan Sasaki, Brent Lefebvre, Sergey Golotvin
Download the poster in Adobe Acrobat format (786 Kb PDF file). September 5 - 10, 2004, QSAR 2004, Istanbul, Turkey
"Enterprise Methodology for Prediction Accuracy: LogP, pKa and LogD"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (942 Kb PDF file). September 5 - 10, 2004, QSAR 2004, Istanbul, Turkey
"Techniques for Improving LogP Prediction"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (1.17 Mb PDF file). September 5 - 10, 2004, QSAR 2004, Istanbul, Turkey
"Techniques for Improving pKa Prediction"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (551 Kb PDF file). July 4 - 9, 2004, ICPC 2004 (16th International Conference on Phosphorus Chemistry), Birmingham, UK
"Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage"
Mikhail Kvasha, Dmitry Mityushev, Brent Lefebvre, Arvin Moser, Antony Williams
Download the poster in PDF format (383 Kb). July 4 - 9, 2004, ICPC 2004 (16th International Conference on Phosphorus Chemistry), Birmingham, UK
"A Systematic Nomenclature Software Suite to Support the Naming of Phosphorus-based Compounds"
Arvin Moser, Antony Williams, Andrey Yerin
Download the poster in PDF format (353 Kb). Magn. Reson. Chem. 2004; 42: 14-22
"Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets"
Andre J. Simpson, Brent Lefebvre, Arvin Moser, Antony Williams, Nicolay Larin, Mikhail Kvasha, William L. Kingery and Brian Kelleher
Download the article in PDF format (352 Kb). Magn. Reson. Chem. - 2004; 42: 567-572
"Automated structure elucidation of two unexpected products in a reaction of an a,b-unsaturated pyruvate"
Gary J Sharman, Ian C Jones, Mark P Parnell, Michael C Willis, Mary F Mahon, Dean V Carlson, Antony Williams, Mikhail Elyashberg, Kirill Blinov and Sergey G. Molodtsov
Read the abstract or download the article in PDF format (115 Kb). J. Chem. Inf. Comput. Sci., 44 (3), 771-792, 2004
"Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments"
Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Sergey G. Molodtsov, Gary E. Martin, Eduard R. Martirosian
Read the abstract or download the article from the ACS web site. June 12 - 18, 2004, HPLC 2004, Philadelphia, PA, USA
"Application of Structure-based pKa Prediction to Reversed-Phase Chromatographic Method Development"
Mike A. McBrien, Eduard Kolovanov, Vadim Tashlitsky, Yuri Kazakevich, Rosario LoBrutto
Download the poster in Adobe Acrobat format (619 Kb PDF file). June 12 - 18, 2004, HPLC 2004, Philadelphia, PA, USA
"Automatic Design and Selection of Generic Chromatographic Methods"
Michael McBrien, Rhiannon Jones, Margaret Antler, David S. Bell, Eduard Kolovanov, Alexey Danilov
Download the poster in Adobe Acrobat format (358 Kb PDF file). -
Spectroscopy Raman Supplement, 16-21, June 2004
"How Using Raman Spectroscopy and SIMPLISMA Can Accelerate the Study of Polymorphs: A Case Study Using Carbamazepine"
Michel R.J. Hachey, Andrey Bogomolov, Keith C. Gordon, and Thomas Rades
Read the summary or download the article from the Spectroscopy website.
June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"Automation Server and Web Librarian"
Antony Williams
Read the abstract or download the presentation in MS PowerPoint (3.18 Mb ZIP file) or Adobe Acrobat format (1.54 Mb PDF file). June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"ACD/ChemAnalytics"
Antony Williams
Read the abstract or download the presentation in MS PowerPoint (547 Kb ZIP file) or Adobe Acrobat format (413 Kb PDF file). June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"The Impact of Version 8 Developments for Mass Spectrometry"
Mark Bayliss
Read the abstract or download the presentation in MS PowerPoint (4.54 Mb ZIP file) or Adobe Acrobat format (2.94 Mb PDF file). June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"Enabling Homogeneity for NMR Processing and Databasing"
Brent Lefebvre, Guy Desmarquets
Read the abstract or download the presentation in MS PowerPoint (3.23 Mb ZIP file) or Adobe Acrobat format (2.32 Mb PDF file). June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"The Impact of pKa Prediction and Applications Databasing on HPLC Method Development"
Sherry Gregory
Read the abstract or download the presentation in MS PowerPoint (813 Kb ZIP file) or Adobe Acrobat format (1.00 Mb PDF file). June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"Verifying and Elucidating chemical structures using ACD/Labs NMR software"
Brent Lefebvre, Arvin Moser
Read the abstract or download the presentation in MS PowerPoint (1.29 Mb ZIP file) or Adobe Acrobat format (1.09 Mb PDF file). June 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA
"Automating Method Development for the Walk-up Laboratory"
Sherry Gregory
Read the abstract or download the presentation in MS PowerPoint (548 Kb ZIP file) or Adobe Acrobat format (982 Kb PDF file). May 23, 2004, ACD/Labs ASMS Seminar, Nashville, TN, USA
"Improvements in the Performance of CODA and COMPARELCMS for Generic Data Extraction"
Mark Bayliss, Vitaly Lashin, William Nichols, David Mclaughlin, Willem Windig
Read the abstract or download the poster in Adobe Acrobat format (2.75 Mb PDF file). May 23, 2004, ACD/Labs ASMS Seminar, Nashville, TN, USA
"Method Selection in High-throughput and Walkup LCMS Analysis"
Michael McBrien
Read the abstract or download the presentation in MS PowerPoint (620 Kb ZIP file) or Adobe Acrobat format (482 Kb PDF file). May 23, 2004, ACD/Labs ASMS Seminar, Nashville, TN, USA
"Getting the Most Out of Your Data with CODA and COMPARELCMS"
Margaret Antler
Read the abstract or download the presentation in MS PowerPoint (1.83 Mb ZIP file) or Adobe Acrobat format (1.71 Mb PDF file). May 23, 2004, ACD/Labs ASMS Seminar, Nashville, TN, USA
"The Impact of Version 8 Developments for Mass Spectrometry"
Mark Bayliss
Read the abstract or download the presentation in MS PowerPoint (4.36 Mb ZIP file) or Adobe Acrobat format (2.26 Mb PDF file). May 20, 2004, Triangle Chromatography Symposium, Research Triangle Park, NC, USA
"The Impact of pKa Prediction and Applications Databasing on HPLC Method Development"
Sherry Gregory
Read the abstract or download the presentation in MS PowerPoint (814 Kb ZIP file) or Adobe Acrobat format (1.00 Mb PDF file). -
Spectroscopy, 19(5), 44-49, 2004
"Tautomerism and Expert Systems in Spectroscopy Part II: Assigning the Correct Tautomers Using NMR Spectral Predictors and IR Structure-Spectrum Verification Tools"
Michel R.J. Hachey
Read the summary or download the article from the Spectroscopy website.
April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"A Benchmark Study of NMR Prediction Accuracy"
Ryan Sasaki, Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (765 Kb ZIP file) or Adobe Acrobat format (1.34 Mb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"Enhancements of the Expert Tool: Combi NMR Version 8.0"
Brent Lefebvre, Sergey Golotvin, Ryan Sasaki
Read the abstract or download the presentation in MS PowerPoint (902 Kb ZIP file) or Adobe Acrobat format (717 Kb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"Building and Deploying a Chromatographic Application Database"
Michael McBrien
Read the abstract or download the presentation in MS PowerPoint (1.66 Mb ZIP file) or Adobe Acrobat format (2.98 Mb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"The Keys to Success with ACD/Structure Elucidator, Version 8.0"
Brent Lefebvre, Sergey Golotvin, Ryan Sasaki
Read the abstract or download the presentation in MS PowerPoint (943 Kb ZIP file) or Adobe Acrobat format (603 Kb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"New Developments in 1D and 2D NMR Data Management and Analysis"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (2.18 Mb ZIP file) or Adobe Acrobat format (1.34 Mb PDF file). April 26 - 27, 2004, ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"MedChem Advisor"
Rob DeWitte
Read the abstract or download the presentation in MS PowerPoint (1.72 Mb ZIP file) or Adobe Acrobat format (743 Kb PDF file). April 26 - 27, 2004, ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"Selected New Features in ACD/Chromatography 8.0"
Michael McBrien
Read the abstract or download the presentation in MS PowerPoint (725 Kb ZIP file) or Adobe Acrobat format (866 Kb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"Reflections on UV-IR Software from a Spectroscopists Perspective"
Paul Smith
Read the abstract or download the presentation in MS PowerPoint (634 Kb ZIP file) or Adobe Acrobat format (895 Kb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"What's new in ACD/Labs' Optical Spectroscopy and Analytical Curve Software"
Michel Hachey, Michael Boruta
Read the abstract or download the presentation in MS PowerPoint (1.69 Mb ZIP file) or Adobe Acrobat format (1.02 Mb PDF file). April 26 - 27, 2004,
ACD/Labs 2nd Annual United Kingdom Users' Meeting,
Copthorne Hotel, Slough, UK
"The Impact of Version 8 Developments for Mass Spectrometry"
Mark Bayliss
Read the abstract or download the presentation in MS PowerPoint (4.36 Mb ZIP file) or Adobe Acrobat format (2.26 Mb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"What's New in ACD/NMR Predictors and ACD/1D NMR Manager version 8"
Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (854 Kb ZIP file) or Adobe Acrobat format (945 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"New Developments in 2D NMR Data Management and Analysis"
Ryan Sasaki, Brent Lefebvre
Read the abstract or download the presentation in MS PowerPoint (2.13 Mb ZIP file) or Adobe Acrobat format (1.69 Mb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"Intelligent Bucketing for Metabonomics"
Brent Lefebvre, Richard Beger
Read the abstract or download the presentation in MS PowerPoint (568 Kb ZIP file) or Adobe Acrobat format (624 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"How to Solve an Unknown Structure"
Brent Lefebvre, Arvin Moser
Read the abstract or download the presentation in MS PowerPoint (1.14 Mb ZIP file) or Adobe Acrobat format (756 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"Reagent Enhanced Verification in ACD/Combi NMR"
Brent Lefebvre, Ryan Sasaki
Read the abstract or download the presentation in MS PowerPoint (757 Kb ZIP file) or Adobe Acrobat format (712 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"The Benefits of Distributed Verification"
Brent Lefebvre, Andrew Anderson, Rob DeWitte
Read the abstract or download the presentation in MS PowerPoint (447 Kb ZIP file) or Adobe Acrobat format (529 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"Intelligent Bucketing for Metabonomics - Part 1"
Brent Lefebvre, Sergey Golotvin, Laura Schoenbachler, Richard Beger, Peter Price, Judit Megyesi, Robert Safirstein
Download the poster in Adobe Acrobat format (632 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"Spectrum-Structure Verification Accuracy"
Ryan Sasaki, Brent Lefebvre, Sergey Golotvin
Download the poster in Adobe Acrobat format (786 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"A Completely Automated Structure Elucidation System"
Kirill Blinov, Mike Frey, Chip Detmer, Brent Lefebvre
Download the poster in Adobe Acrobat format (556 Kb PDF file). April 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA
"Automated Metabonomics Data Preparation"
Brent Lefebvre, Arvin Moser, Sergey Golotvin, Steve Castellino, Steven Novick
Download the poster in Adobe Acrobat format (1.07 Mb PDF file). -
Spectroscopy, 19(4), 14-19, 2004
"Tautomerism and Expert Systems in Spectroscopy Part I: The Problem, Ramification for Spectral Databases, and Current Solutions"
Michel R.J. Hachey
Read the summary or download the article from the Spectroscopy website.
March 28 - April 1, 2004, ACS Spring National Meeting & Exposition, Anaheim Convention Center, Anaheim, CA, USA
"Interactive Learning with Software In and Out of the Classroom"
Robin Martin
Read the abstract or download the presentation in MS PowerPoint (969 Kb ZIP file) or Adobe Acrobat format (926 Kb PDF file). March 28 - April 1, 2004, ACS Spring National Meeting & Exposition, Anaheim Convention Center, Anaheim, CA, USA
"Technologies and Philosophies of Automating the Process of Chromatographic Method Development"
Mike McBrien
Read the abstract or download the presentation in MS PowerPoint (1123 Kb ZIP file) or Adobe Acrobat format (1046 Kb PDF file). March 28 - April 1, 2004, ACS Spring National Meeting & Exposition, Anaheim Convention Center, Anaheim, CA, USA
"Examining the Effects of Solvent Gradient on Chromatographic Behavior Through a Virtual Chromatography Lab"
Scott MacDonald
Read the abstract or download the presentation in MS PowerPoint (345 Kb ZIP file) or Adobe Acrobat format (486 Kb PDF file). March 2004
"A review of structures which have been elucidated to date using ACD/Structure Elucidator"
Mikhail Elyashberg, Kirill Blinov and Antony Williams
Read the abstract or download the publication in MS Word (137 Kb ZIP file) or Adobe Acrobat format (453 Kb PDF file). March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"Prediction of Chromatographic Retention Times on Embedded Polar Group Stationary Phases"
Mike McBrien
Read the abstract or download the presentation in MS PowerPoint (502 Kb ZIP file) or Adobe Acrobat format (0.98 Mb PDF file). March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"A Versatile, Scalable Chromatographic Application Management System"
Read the abstract. March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"Accelerating Single Analyte Analysis of Raman Spectral Data"
Michel Hachey
Read the abstract. March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"Systematic Design of Generic Chromatographic Methods"
Read the abstract. March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"LC/MS Strategies for the Identification of Impurities, Degradants, and Metabolites"
Mike Lee, Milestone Development Services and Mark Bayliss, Advanced Chemistry Development, Inc.
Read the abstract. March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"Computer-assisted Method Development on Mixed Retention Mechanism Stationary Phases"
Mike McBrien
Read the abstract. March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"Practical Applications of Chromatographic Column Classification"
Mike McBrien
Read the abstract. March 8 - 12, 2004, Chicago, IL, USA, Pittcon 2004
"Putting SIMPLISMA in the Hands of Chemists"
Andrey Bogomolov
Read the abstract. March 1-2, 2004, 1st International Meeting on NMR and Quantitative Analysis, Stockholm, Sweden
"Quanalyst: Visualizing Relationships between Spectral Properties in NMR Data Series"
Brent Lefebvre, Tony Williams, Sergey Golotvin
Read the abstract or download the presentation in MS PowerPoint (1354 Kb ZIP file) or Adobe Acrobat format (1064 Kb PDF file). February 23 - 27, 2004, Edinburgh, Scotland, Waters CDS 2004 Symposium
"ChemAnalytics™ - Associating chemical structures with spectra, chromatograms and other analytical data as part of an integrated approach to analytical data management"
Bruce Swan & Paul Hubberstey
Read the abstract. February 23 - 25, 2004, Preclinical Development Forum, Cambridge, MA, USA
"How to Avoid Measuring the Physical Properties of All your Compounds"
Rob DeWitte
Read the abstract. February 18-20, 2004, AAFS Meeting
"Investigating Ways to Track Down your Data: A Novel Approach to Analytical Data Management for the Forensic Lab"
Jeanette Grant and Sherry Gregory
Read the abstract or download the presentation in MS PowerPoint (9299 Kb ZIP file) or Adobe Acrobat format (6780 Kb PDF file). February 16-20, 2004, WSC-3, Pushkinskie Gory, Russia
"Software for Interactive Curve Resolution using SIMPLISMA"
Andrey Bogomolov, Michel Hachey, Antony Williams
Download the presentation in MS PowerPoint (2132 Kb ZIP file) or Adobe Acrobat format (940 Kb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland
"Enterprise Methodology for Prediction Accuracy: LogP, pKa and LogD"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (942 Kb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland
"Techniques for Improving LogP Prediction"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (1.17 Mb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland
"Techniques for Improving pKa Prediction"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (551 Kb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland;
February 23 - 25, 2004, Preclinical Development Forum, Cambridge, MA, USA;
February 11 - 13, 2004, ADMET-1 Conference, San Diego, CA, USA
"Property-Based Design Methodology I: Parameters Influencing Solubility"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (196 Kb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland;
February 23 - 25, 2004, Preclinical Development Forum, Cambridge, MA, USA;
February 11 - 13, 2004, ADMET-1 Conference, San Diego, CA, USA
"Property-Based Design Methodology II: Assessing Elementary Substituents"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (2.18 Mb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland;
February 23 - 25, 2004, Preclinical Development Forum, Cambridge, MA, USA;
February 11 - 13, 2004, ADMET-1 Conference, San Diego, CA, USA
"Property-Based Design Methodology III: Identifying Creative Substituents"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (117 Kb PDF file). February 29 - March 4, 2004, LogP 2004, The 3rd Lipophilicity Symposium, Zurich, Switzerland;
February 23 - 25, 2004, Preclinical Development Forum, Cambridge, MA, USA;
February 11 - 13, 2004, ADMET-1 Conference, San Diego, CA, USA
"Property-Based Design Methodology IV:
Heterocycle Replacement"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (2.75 Mb PDF file). February 11 - 13, 2004, ADMET-1 Conference, San Diego, CA, USA
"Using targeted measurements to improve the accuracy of physical property prediction"
Rob DeWitte, Fedor Gorohov, Eduard Kolovanov
Download the poster in Adobe Acrobat format (923 Kb PDF file). February 11 - 13, 2004, ADMET-1 Conference, San Diego, CA, USA
"Strategies and tactics for achieving potency and exposure"
Rob DeWitte
Read the abstract. February, 4-6th, 2004, HTC-8, Bruges, Belgium
"Peak Matching Algorithm for Chromatographic Method Optimization"
Andrey Bogomolov, Michael McBrien
Download the presentation in MS PowerPoint (1392 Kb ZIP file) or Adobe Acrobat format (882 Kb PDF file).
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