Databases
Made available as needed
Useful Links
NIST Webbook:
http://webbook.nist.gov/chemistry/
Service Page:
http://massspec.weebly.com/
Dr. Alexandre Shvartsburg's Business
Heartland Mass Spectrometry:
http://heartlandms.weebly.com/
http://webbook.nist.gov/chemistry/
Service Page:
http://massspec.weebly.com/
Dr. Alexandre Shvartsburg's Business
Heartland Mass Spectrometry:
http://heartlandms.weebly.com/
Available software for Ion Mobility Calculations
MOBCAL (Shvartsburg and Jarrold, 1996-1999)
Software for ion mobility calucaltions implementing the Projection Approximation, Exact Hard Spheeres Scattering (EHSS) model, and Molecular Dynamics Calculations in an approimate realistic potential.
A. A. Shvartsburg, G. C. Schatz, M. F. Jarrold. Mobilities of Carbon Cluster Ions: Critical Importance of the Molecular Attractive Potential. J. Chem. Phys. 108, 2416 (1998).
M. F. Mesleh, J. M. Hunter, A. A. Shvartsburg, G. C. Schatz, M. F. Jarrold. Structural Information from Ion Mobility Measurements: Effects of the Long-Range Potential. J. Phys. Chem. 100, 16082 (1996); ibid 101, 968 (1997).
A. A. Shvartsburg, M. F. Jarrold. An Exact Hard-Spheres Scattering Model for the Mobilities of Polyatomic Ions. Chem. Phys. Lett. 261, 86 (1996).
Available from Professor Martin F. Jarrold (now at Indiana University)
EHSSROT (Shvartsburg, 2007)
Accelerated optimized software implementing the Projection Approximation and Exact Hard-Spheres Scattering (EHSS) models, about 20 times faster than MOBCAL
A. A. Shvartsburg, S. Mashkevich, E. S. Baker, R. D. Smith. Optimization of Algorithms for Ion Mobility Calculations. J. Phys. Chem. A 111, 2002 (2007).
Available from Dr. Shvartsburg on request.
Software for ion mobility calucaltions implementing the Projection Approximation, Exact Hard Spheeres Scattering (EHSS) model, and Molecular Dynamics Calculations in an approimate realistic potential.
A. A. Shvartsburg, G. C. Schatz, M. F. Jarrold. Mobilities of Carbon Cluster Ions: Critical Importance of the Molecular Attractive Potential. J. Chem. Phys. 108, 2416 (1998).
M. F. Mesleh, J. M. Hunter, A. A. Shvartsburg, G. C. Schatz, M. F. Jarrold. Structural Information from Ion Mobility Measurements: Effects of the Long-Range Potential. J. Phys. Chem. 100, 16082 (1996); ibid 101, 968 (1997).
A. A. Shvartsburg, M. F. Jarrold. An Exact Hard-Spheres Scattering Model for the Mobilities of Polyatomic Ions. Chem. Phys. Lett. 261, 86 (1996).
Available from Professor Martin F. Jarrold (now at Indiana University)
EHSSROT (Shvartsburg, 2007)
Accelerated optimized software implementing the Projection Approximation and Exact Hard-Spheres Scattering (EHSS) models, about 20 times faster than MOBCAL
A. A. Shvartsburg, S. Mashkevich, E. S. Baker, R. D. Smith. Optimization of Algorithms for Ion Mobility Calculations. J. Phys. Chem. A 111, 2002 (2007).
Available from Dr. Shvartsburg on request.