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Judicious selection of mass spectrometry (MS) acquisition parameters is essential for effectively profiling the broad diversity and dynamic range of biomolecules. Typically, acquisition parameters are individually optimized to maximally characterize analytes from each new sample matrix. This time-consuming process often ignores the synergistic relationship between MS method parameters, producing sub-optimal results. Here we detail the creation of an algorithm which accurately simulates LC-MS/MS lipidomic data acquisition performance for a benchtop quadrupole-Orbitrap MS system. By coupling this simulation tool with a genetic algorithm for constrained parameter optimization, we demonstrate the efficient identification of LC-MS/MS method parameter sets individually suited for specific sample matrices. Finally, we utilize the in silico simulation to examine how continued developments in MS speed and sensitivity will further increase the power of MS lipidomics as a vital tool for impactful biochemical analysis.
This article was published in the following journal.
Name: Analytical chemistry
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The variety of stent-graft (SG) design variables (e.g. SG type and degree of SG oversizing) and the complexity of decision making whether a patient is suitable for endovascular aneurysm repair (EVAR) ...
The aim of this study was to review and assess current research on simulation as a method of competency assessment among health care professionals and the efficacy of simulation-based competency asses...
A major challenge for lipidomic analyses is the handling of the large amounts of data and the translation of results to interpret the involvement of lipids in biological systems.
We have developed a novel method for fast image simulation of flat panel detectors, based on the photon energy deposition efficiency and the optical spread function (OSF). The proposed method, FastEPI...
1. To identify the difference in the lipidomic profiles between ADHD and controls; 2. To examine the effects of methylphenidate and atomoxetine on the lipidomic profiles in ADHD, a...
Realistic simulation is an effective teaching strategy for the acquisition and retention of knowledge and increased self-confidence of students, which contribute to safety in performing nu...
High fidelity simulation provide educational skills but the simulation of critical events could eventually provide anxiety among participants. The anxiety could raise before the simulatio...
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Devices for accelerating protons or electrons in closed orbits where the accelerating voltage and magnetic field strength varies (the accelerating voltage is held constant for electrons) in order to keep the orbit radius constant.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
A computer simulation developed to study the motion of molecules over a period of time.
Component of the NATIONAL INSTITUTES OF HEALTH. Its mission is to improve health by leading the development and accelerating the application of biomedical technologies, and integrating the physical and engineering sciences with the life sciences to advance basic research and medical care. It was established in 2000.
The technique of maintaining or growing mammalian EMBRYOS in vitro. This method offers an opportunity to observe EMBRYONIC DEVELOPMENT; METABOLISM; and susceptibility to TERATOGENS
Multiple Sclerosis MS
Multiple sclerosis (MS) is the most common disabling neurological condition affecting 100,000 young adults in the UK. The condition results from autoimmune damage to myelin, causing interference in nerve signaling. Symptoms experienced depend on the pa...
Mergers & Acquisitions
Commercial and market reports on mergers and acquisitions in the biotechnology, pharmaceutical, medical device and life-science industries. Mergers and acquisitions (abbreviated M&A;) is an aspect of corporate strategy, corporate finance and manageme...