Final Report

Cooks, R. Graham

Purdue University, West Lafayette, IN

关键词: Origin;    37 Inorganic, Organic, Physical And Analytical Chemistry;    Monitoring;    Halogens;    Shape;   

DOI  :  10.2172/900896
RP-ID  :  DOE/ER/14470-3
RP-ID  :  FG02-94ER14470
RP-ID  :  900896

美国|英语

来源: UNT Digital Library

【 摘 要 】

∙ We have succeeded in developing simulation methods that reliably predict performance of ion trap mass spectrometers including the relationship between geometry, electric fields, ion motion, and mass spectra ∙ These procedures have been used to optimize cylindrical ion traps (CITs) including those used in the commercial Griffin Analytical Technologies instruments ∙ We have generalized the simulation program (ITSIM) to allow calculation of ion motion and of mass spectra in 3D electric fields of any arbitrary shape ∙ We have invented the rectilinear ion traps (RIT), a version of linear ion trap which traps an order of magnitude more ions than previous 3D (Paul) ion traps ∙ We have simulated and built arrays of ion traps suited to multiplexed mass analysis and other purposes ∙ Practical applications of our ion traps in miniature mass spectrometers include air monitoring applications (DHS supported) and explosives monitoring experiments (TSA supported) both based on the fundamental DOE-supported work ∙ Applications and simulations of ion motion in the newly commercialized high resolution mass spectrometer (Orbitrap) employed for the understanding of ion motion and its control developed using the ITSIM program ∙ Large inverse KIEs have been discovered in halogen cluster ions and are interesting for their magnitude and mechanistic implications (threshold angular momentum effects on rotational predissociation) ∙ The kinetic method of thermochemical estimation has been extended to quantitative chiral analysis and the methodology has been transferred to the pharmaceutical industry through lectures, discussions and collaborations ∙ The kinetic method has also been successfully applied to the quantatitave analysis of structural isomers, especially isomeric peptides ∙ The serine octamer has been generated by sublimation; this magic-number cluster exists in two isomeric forms and has a strong preference for homochirality. The implications of these and related observations on sprayed serine for the origin of homochirality on earth confirm our work in this area