The Predictive Power of SIMION/SDS Simulation Software for Modeling Ion Mobility Spectrometry Instruments

Journal Article · Mon Sep 01 04:00:00 EDT 2008 · International Journal of Mass Spectrometry

OSTI ID:939435

Lai, Hanh; McJunkin, Timothy R; Miller, Carla J; Scott, Jill R; Almirall, Jose R

The combined use of SIMION 7.0 and the statistical diffusion simulation (SDS) user program in conjunction with SolidWorks® with COSMSOFloWorks® fluid dynamics software to model a complete, commercial ion mobility spectrometer (IMS) was demonstrated for the first time and compared to experimental results for tests using compounds of immediate interest in the security industry (e.g., 2,4,6-trinitrotoluene and cocaine). The effort of this research was to evaluate the predictive power of SIMION/SDS for application to IMS instruments. The simulation was evaluated against experimental results in three studies: 1) a drift:carrier gas flow rates study assesses the ability of SIMION/SDS to correctly predict the ion drift times; 2) a drift gas composition study evaluates the accuracy in predicting the resolution; and 3) a gate width study compares the simulated peak shape and peak intensity with the experimental values. SIMION/SDS successfully predicted the correct drift time, intensity, and resolution trends for the operating parameters studied. Despite the need for estimations and assumptions in the construction of the simulated instrument, SIMION/SDS was able to predict the resolution between two ion species in air within 3% accuracy. The preliminary success of IMS simulations using SIMION/SDS software holds great promise for the design of future instruments with enhanced performance.

• Research Organization: Idaho National Laboratory (INL)
• Sponsoring Organization: OTHER
• DOE Contract Number: AC07-99ID13727
• OSTI ID: 939435
• Report Number(s): INL/JOU-08-13817
• Journal Information: International Journal of Mass Spectrometry, Journal Name: International Journal of Mass Spectrometry Journal Issue: 1 Vol. 276
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
47 OTHER INSTRUMENTATION
ACCURACY
AIR
COCAINE
CONSTRUCTION
Cocaine
DESIGN
DIFFUSION
GAS FLOW
IMS
ION DRIFT
ION MOBILITY
Ion mobility spectrometry
PERFORMANCE
RESOLUTION
SECURITY
SHAPE
SIMION
SIMULATION
SPECTROMETERS
SPECTROSCOPY
TNT