The calculation and analysis of electric fields are indispensable steps in the design of mass spectrometry. In this work, an approach for this calculation was established based on the method of fundamental solution (MFS). It was proved to be much faster and more accurate than the other popular methods, and its optimum parameters were found for the calculation of different quadrupole fields. After this, quadrupole fields with round rods and different shielding covers were computed to investigate the impact of shielding covers, and a strategy of nonequilibrium allocation in the MFS was proposed to further improve the calculational efficiency. Moreover, through field calculation and mass analysis, the performances of the quadrupole fields with rectangular rods and different electrode cross section lengths were demonstrated, and their optimum sizes were also found. The proposed method and results of analysis in this work provided a highly efficient calculational approach and useful instruction for the design of a quadrupole mass filter.
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http://dx.doi.org/10.1021/jasms.3c00339 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Physics, Clarendon Laboratory, University of Oxford, Oxford OX1 3PU, U.K.
Mechanisms of anion permeation within ion channels and nanopores remain poorly understood. Recent cryo-electron microscopy structures of the human bestrophin 1 Cl channel (hBest1) provide an opportunity to evaluate ion interactions predicted by molecular dynamics (MD) simulations against experimental observations. Here, we implement the fully polarizable force field AMOEBA in MD simulations on different conformations of hBest1.
View Article and Find Full Text PDFPhys Rev Lett
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Laboratoire De Physique de l'École Normale Supérieure, ENS, PSL, CNRS, Sorbonne Université, Université de Paris, 24 rue Lhomond, 75005 Paris, France.
Biomed Chromatogr
February 2025
Department of Pharmacy, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
The high mortality rate of chronic heart failure (CHF) makes it a primary battlefield in the field of cardiovascular diseases. Qiangxin Lishui Prescription (QLP) is a traditional Chinese medicine (TCM) prescription used clinically for treating CHF, but its underlying mechanism remains unclear. This study integrated plasma metabolomics, network pharmacology, and experimental validation to reveal the pharmacological effects of QLP and its potential mechanism of anti-CHF.
View Article and Find Full Text PDFMetabolomics
December 2024
Universiti Kuala Lumpur Branch Campus Malaysian Institute of Chemical and Bioengineering Technology, Alor Gajah, Melaka, 78000, Malaysia.
Introduction: Burkholderia thailandensis E264 is a non-pathogenic soil bacterium that produces rhamnolipids (RLs), which are utilised in various fields. Although studies have illustrated changes in RLs congeners in response to environmental factors, studies on the influence of temperature on the RLs congeners produced by B. thailandensis E264 are scarce.
View Article and Find Full Text PDFFood Sci Nutr
December 2024
Center of High Altitude Medicine West China Hospital, Sichuan University Chengdu China.
Solid Phase Microextraction-Gas Chromatography Triple Quadrupole Mass Spectrometry (SPME-GC-TQ/MS) was optimized and validated to specifically analyze aldehydes and furans after drying by conventional as well as modern pre-drying technique i.e. pulsed electric field (PEF).
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