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|Gubbs™ Mass Spec Utilities (GMSU) is an application that greatly increases data processing throughput
of scientists involved in High Throughput Adsorption, Distribution, Metabolism and Excretion (HT-ADME)
studies. GMSU supports both HT (see Refs at the bottom of this page) and Low Throughput (LT)
Currently GMSU contains four data processing modules:
- Hepatic Clearance Calculator
- Permeability Calculator
- PK Calculator
- Generic Chromatographic Viewer
GMSU/QC supports both triplequad data (Thermo and ABI) and orbitrap data (Thermo only)
The four modules allow scientists to view and optimize chromatograms in an extremely efficient manner.
In addition, the modules IMMEDIATELY generate clearance values (t 1/2, intrinsic hepatic clearance,
predicted hepatic clearance, Eh, and % remaining), apparent permeability values, and PK values (t 1/2,
AUC, Cmax) as the chromatographic data are optimized - COMPLETELY ELIMINATING the need for
manual text file transfer data between the chromatography data system (CDS) and spreadsheets or other
ADME data processing applications.
The Hepatic Clearance Calculator (see Figure 2) generates data for Microsome, S9, and Hepatocyte
experiments. It displays data curves as average replicates or individual replicates. Scientist may choose to
use or not use internal standard area ratios and exclude up n-2 data points (where n is the total number of
data points). Configurable summary reports are generated in Microsoft Excel or Word.
The Permeability Calculator (see Figures 3 and 4) generates data for Caco-2 and PAMPA experiments. It
provides weighted linear regression calibration curve feature and allows users to exclude calibration
points and exclude experiment time points. Summary reports are generated in Microsoft Excel, which
include chromatographic results worksheets, intermediate calculation and constants spreadsheets, and
an Apparent Permeability results worksheet.
GMSU/QC - Gubbs Mass Spec Utilities
Figure 1 - Gubbs Mass Spec Utilities
Figure 2 - Hepatic Clearance Module
GMSUautomatically identifies peaks. Users may investigate baselines of individual peaks by simply
clicking on the peak in the peak list grid to the right of the chromatogram. Users then may optimize
bunching factor, smooths, noise threshhold, area threshhold, or manually integrate or manually assign
peak if necessary.
Chromatographic tools available include
- Bunching Factor
- Noise Threshhold (NT)
- Area Threshhold (AT)
- Normalize Peak
- Normalize Peak x10 Attenuation
- Synchronize Analyte and Internal Standard Peak
- Move Baseline Left/Right
- Expand Baseline X-Axis and Y-Axis
- Manual Integration
- Drop Baseline
- Extend Baseline
- Manual Peak Assignment
- Reset Chromatogram
- R. O. Cole. Quantitation of Biofluids with High Speed HPLC/MS/MS: Early Discovery
Applications. Invited Presentation, at “Early ADME and Toxicology in Drug Discovery: Techniques
for accelerating and Optimizing Drug Candidate Selection”, Berkley, CA, October 1998.
- Korfmacher WA, Palmer CA, Nardo C, Dunn-Meynell K, Grotz D, Cox K, et al. Development of an
automated mass spectrometry System for the quantitative analysis of liver microsomal
incubation samples: a tool for rapid screening of new compounds for metabolic stability. Rapid
Comm. Mass Spectrom. 1999; 13:901-907
- Adam H. Brockman, Donna L. Hiller, and Roderic O. Cole. High Speed HPLC/MS/MS Analysis of
Biological Fluids in Support of ADME Screens: A Practical Review. Current Opinion in Drug
Discovery, 4(3), (2000), 432.
- Janiszewski JS, Rogers KJ, Whalen KM, Cole MJ, Liston TE, Duchoslav E, et al: A high capacity
LC/MS system for the bioanalysis of samples generated from plate-basde metabolic screening.
Anal Chem 2001; 73:1495-1501.
- Xu R, Nemes C, Jenkins KM, Rourick RA, Kassel DB, Liu CZC: Application of parallel liquid
chromatography/mass spectrometry for high throughput microsomal stability screening of
compound libraries. J Am Soc Mass Spec 2002; 13:155-165
- Di L, Kerns EH, Yan H, Kleintop TA, Mcconnell OJ, Huryn DM: Optimization of a higher throughput
microsomal stability screening assay for profiling drug discovery candidates. Soc Biom.
Screening 2003; 8(4) : 453-462.
- Z. Yan, J. Wu, L.E. Elvebak, A. Brockman: Validation of a Totally Commercially Available High
Throughput -ADME System and Results for 60 Literature Compounds. Rapid Communications in
Mass Spectrometry, Rapid Commun. Mass Spectrom. 2005; 19: 1191–1199
- A.H. Luippold: Application of a rapid and integrated analysis system (RIAS) as a high-throughput
processing tool for in vitro ADME samples by liquid chromatography/tandem mass spectrometry.
J Biomol Screen 2011; 16:370-7
Figure 3 - Permeability Calculator Module - Chromatography
Figure 4 - Permeability Calculator Module - Results
HT Acquisition References
Full support for Sciex(TM) and Thermo(TM) data