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High‐throughput logP measurement using parallel liquid chromatography/ultraviolet/mass spectrometry and sample‐pooling
Author(s) -
Zhao Yining,
Jona Janan,
Chow David T.,
Rong Haojing,
Semin David,
Xia Xiaoyang,
Za Roger,
Spancake Chris,
Maliski Ed
Publication year - 2002
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.749
Subject(s) - chemistry , ammonium formate , chromatography , mass spectrometry , analyte , ultraviolet , pooling , throughput , analytical chemistry (journal) , telecommunications , physics , quantum mechanics , artificial intelligence , computer science , wireless
A novel approach to high‐throughput logP measurement based on liquid chromatography/ultraviolet/mass spectrometry (LC/UV/MS) is proposed. The logP value is determined by correlation with the log k value, where k is the capacity factor k = (t r −t 0 )/t 0 , with the logP value using a defined set of standards. Since the analyte retention time (t r ) is determined from the appropriate extracted ion chromatogram (EIC), there are no interferences from impurities and this allows the pooling of multiple compounds into one injection. To ensure the accuracy and instrument robustness in a routine high‐throughput environment, a simple and MS‐friendly mobile phase consisting of 20 mM ammonium carbonate (pH 8.0) for basic compounds or 20 mM ammonium formate (pH 1.0) for acidic compounds, both in combination with methanol at a ratio of 45:55, is used. This approach has been successfully used on single as well as parallel multi‐channel LC/UV/MS systems to screen small to large sets of lead compounds and their analogs. A high‐throughput capability to analyze over 1000 compounds per day has been achieved. Copyright © 2002 John Wiley & Sons, Ltd.