A parallelized molecular collision cross section package with optimized accuracy and efficiency
نویسندگان
چکیده
منابع مشابه
High performance collision cross section calculation-HPCCS.
Since the commercial introduction of Ion Mobility coupled with Mass Spectrometry (IM-MS) devices in 2003, a large number of research laboratories have embraced the technique. IM-MS is a fairly rapid experiment used as a molecular separation tool and to obtain structural information. The interpretation of IM-MS data is still challenging and relies heavily on theoretical calculations of the molec...
متن کاملDevelopment of Models for the Calculation of Collision Cross Section
Ion mobility spectrometry (IMS) consists of an analytical technique that can separate gas phase ions based on their size, shape and polarizability [1]. In turn, the mobility can be used to determine the collision cross section (Ω), which is a measure of an ion’s conformation in the gas phase. As the number of collisions is dependent on the conformations of an analyte, ions of identical composit...
متن کاملa comparison of teachers and supervisors, with respect to teacher efficacy and reflection
supervisors play an undeniable role in training teachers, before starting their professional experience by preparing them, at the initial years of their teaching by checking their work within the proper framework, and later on during their teaching by assessing their progress. but surprisingly, exploring their attributes, professional demands, and qualifications has remained a neglected theme i...
15 صفحه اولThe Diagnostic Accuracy of Frozen Section Compared to Permanent Section: A Single Center Study in Iran
Background:The diagnostic accuracy of frozen section as an important source of information in surgical pathology is important not only in the management of surgical patients but also as a measure of quality control in surgical pathology. In this study, we evaluated the diagnostic accuracy of frozen sections over a 6-year period in a teaching hospital in Iran. Methods: We retr...
متن کاملAccuracy and efficiency of electronic energies from systematic molecular fragmentation.
A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments is tested on a large sample of typical organic molecular structures. The detailed methods, including some additional refinements for molecular rings and long range interactions, are described. The accuracy and computational efficiency of the systematic hierarchy of methods...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Analyst
سال: 2019
ISSN: 0003-2654,1364-5528
DOI: 10.1039/c8an02150c