PMID- 11599083
OWN - NLM
STAT- MEDLINE
DCOM- 20011101
LR  - 20181130
IS  - 1076-5174 (Print)
IS  - 1076-5174 (Linking)
VI  - 36
IP  - 9
DP  - 2001 Sep
TI  - An intelligent data acquisition system for simultaneous screening of microsomal 
      stability and metabolite profiling by liquid chromatography/mass spectrometry.
PG  - 1053-61
AB  - This paper describes the development of a mass spectrometer-based, intelligent, 
      programmable, sample-selection data acquisition system with two unique features. 
      One is that the system allows automatic determination of the mass to charge ratio 
      (m/z) of an unknown compound and the utilization of the molecular ion information 
      to perform selective ion monitoring (SIM) experiments for quantitation. The other 
      is its decision-making capability to select intelligently different samples and 
      perform different experiments during data acquisition. These features were 
      demonstrated by the application of the system to simultaneous screening for the 
      microsomal stability and metabolite profiling of adatanserin. In this 
      application, the data acquisition system continuously calculated the peak areas 
      of adatanserin from SIM analyses of a batch of microsomal incubates stopped at 
      various time points. Once the peak area of adatanserin had dropped to an 
      arbitrarily predefined 60% of the initial value, the system made a decision to 
      perform metabolite profiling of the sample. This decision initiated a series of 
      automated operations, such as selecting a sample for re-analysis, changing the 
      data acquisition time and liquid chromatographic gradient and switching the SIM 
      mode to the data-dependent product ion scanning mode. The completed analysis of 
      the batch of samples provided information both on the microsomal stability and on 
      the metabolic profile of adatanserin. This simultaneous approach to investigating 
      microsomal stability and metabolite profiling significantly increases the 
      throughput for drug discovery support.
CI  - Copyright 2001 John Wiley & Sons, Ltd.
FAU - Gu, M
AU  - Gu M
AD  - Wyeth-Ayerst Research, CN 8000, Princeton, New Jersey 08543, USA. ming.gu@bms.com
FAU - Lim, H K
AU  - Lim HK
LA  - eng
PT  - Journal Article
PL  - England
TA  - J Mass Spectrom
JT  - Journal of mass spectrometry : JMS
JID - 9504818
RN  - 0 (Indicators and Reagents)
RN  - 0 (Piperazines)
RN  - 0 (Pyrimidines)
RN  - 127266-56-2 (WY 50324)
SB  - IM
MH  - Algorithms
MH  - Animals
MH  - Artificial Intelligence
MH  - Biotransformation
MH  - Chromatography, Liquid
MH  - Electronic Data Processing
MH  - In Vitro Techniques
MH  - Indicators and Reagents
MH  - Mass Spectrometry
MH  - Microsomes, Liver/*chemistry/metabolism
MH  - Piperazines/chemistry/metabolism
MH  - Pyrimidines/chemistry/metabolism
MH  - Rats
EDAT- 2001/10/13 10:00
MHDA- 2001/11/03 10:01
CRDT- 2001/10/13 10:00
PHST- 2001/10/13 10:00 [pubmed]
PHST- 2001/11/03 10:01 [medline]
PHST- 2001/10/13 10:00 [entrez]
AID - 10.1002/jms.204 [pii]
AID - 10.1002/jms.204 [doi]
PST - ppublish
SO  - J Mass Spectrom. 2001 Sep;36(9):1053-61. doi: 10.1002/jms.204.