High-throughput logP measurement using parallel liquid chromatography/ultraviolet/mass spectrometry and sample-pooling.
Rapid Commun Mass Spectrom
; 16(16): 1548-55, 2002.
Article
en En
| MEDLINE
| ID: mdl-12203246
ABSTRACT
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 logk 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 4555, 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.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Espectrometría de Masas
/
Química Farmacéutica
/
Cromatografía Liquida
Límite:
Animals
/
Humans
Idioma:
En
Revista:
Rapid Commun Mass Spectrom
Año:
2002
Tipo del documento:
Article
País de afiliación:
Estados Unidos