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Full-Text Articles in Physical Sciences and Mathematics

Protein Conformations In The Gas Phase Probed By Mass Spectrometry And Molecular Dynamics Simulations, Maryam Bakhtiari Jan 2019

Protein Conformations In The Gas Phase Probed By Mass Spectrometry And Molecular Dynamics Simulations, Maryam Bakhtiari

Electronic Thesis and Dissertation Repository

Mass Spectrometry (MS) has been revolutionized by the ability to produce intact gaseous protein ions by electrospray ionization (ESI). The question to what extent these ions retain solution-like conformations under “native” ESI conditions remains a matter of debate. Traditional high-resolution structure determination techniques only report on proteins in the condensed phase. For this reason, MD simulations play an important role in exploring the behavior of gas phase proteins. In this research, mobile and non-mobile proton MD simulations along with mass spectrometry data at 300 K in both positive and negative ion mode indicated that native-like conformations were largely retained. Surface ...


Predicting Software Fault Proneness Using Machine Learning, Sanjay Ghanathey Dec 2018

Predicting Software Fault Proneness Using Machine Learning, Sanjay Ghanathey

Electronic Thesis and Dissertation Repository

Context: Continuous Integration (CI) is a DevOps technique which is widely used in practice. Studies show that its adoption rates will increase even further. At the same time, it is argued that maintaining product quality requires extensive and time consuming, testing and code reviews. In this context, if not done properly, shorter sprint cycles and agile practices entail higher risk for the quality of the product. It has been reported in literature [68], that lack of proper test strategies, poor test quality and team dependencies are some of the major challenges encountered in continuous integration and deployment.

Objective: The objective ...


Partitioning And Offloading For Iot And Video Streaming Applications That Utilize Computing Resources At The Network Edge, Navid Bayat Dec 2018

Partitioning And Offloading For Iot And Video Streaming Applications That Utilize Computing Resources At The Network Edge, Navid Bayat

Electronic Thesis and Dissertation Repository

The Internet of Things (IoT) is a concept in which physical objects embedded with sensors, actuators, and network connectivity can communicate and react to their surroundings. IoT applications connect physical objects for the purpose of decision making by sensing and analysing generated data from the embedded sensors in physical objects. IoT applications are growing rapidly as sensors become less expensive. Sensors generate large amounts of data that may meaningless unless the data is used to derive knowledge with in a certain period of time. Stream processing paradigm is used by IoT to provide requirements of IoT applications. In a stream ...


Photo-Isomerizable Complementary Hydrogen Bond Arrays, Jeffrey S. Pleizier Dec 2018

Photo-Isomerizable Complementary Hydrogen Bond Arrays, Jeffrey S. Pleizier

Electronic Thesis and Dissertation Repository

The use of light as an external stimulus provides a non-invasive technique to induce large changes in physical and chemical properties of a substrate. The incorporation of a photochromic subunit into supramolecular polymeric systems therefore adds a potential "smart" quality for polymer manipulation. The azo moiety (-N=N-) is one of the most popular photochromic units as the trans to cis isomerization results in a large degree of spatial rearrangement. This present thesis exploits the azo group by its incorporation into complementary hydrogen bonded complexes. Hydrogen bonding acceptor groups attached to the periphery of the central azo photoswitch provided strong ...


Secured Data Masking Framework And Technique For Preserving Privacy In A Business Intelligence Analytics Platform, Osama Ali Dec 2018

Secured Data Masking Framework And Technique For Preserving Privacy In A Business Intelligence Analytics Platform, Osama Ali

Electronic Thesis and Dissertation Repository

The main concept behind business intelligence (BI) is how to use integrated data across different business systems within an enterprise to make strategic decisions. It is difficult to map internal and external BI’s users to subsets of the enterprise’s data warehouse (DW), resulting that protecting the privacy of this data while maintaining its utility is a challenging task. Today, such DW systems constitute one of the most serious privacy breach threats that an enterprise might face when many internal users of different security levels have access to BI components. This thesis proposes a data masking framework (iMaskU: Identify ...


Development Of Exploratory Data Analysis Methods For Chemical, Spatial And Temporal Analysis Of Surface Water Quality Data: The Ontario Provincial Water Quality Monitoring Network, Shuyang Wang Dec 2018

Development Of Exploratory Data Analysis Methods For Chemical, Spatial And Temporal Analysis Of Surface Water Quality Data: The Ontario Provincial Water Quality Monitoring Network, Shuyang Wang

Electronic Thesis and Dissertation Repository

Surface water quality (SWQ) databases have been widely compiled to provide information characterizing environmental conditions. But SWQ databases appear to be under-utilized, given the large investment in their creation. One reason is that database spatial, temporal, and compositional dimension vary through time, reflecting changing priorities through time and contrasts between different agencies, making coherent analysis challenging. This thesis explores the Ontario Provincial Water Quality Monitoring Network (PWQMN) to derive higher order hydrochemical properties, to render SWQ data in “network space” permitting catchment-wide visualization, and in undertaking temporal trend analysis.

Rivers play a critical role in the terrestrial carbon cycle, but ...


Investigation Of Flow Disturbances And Multi-Directional Wall Shear Stress In The Stenosed Carotid Artery Bifurcation Using Particle Image Velocimetry, Amanda L. Dicarlo Dec 2018

Investigation Of Flow Disturbances And Multi-Directional Wall Shear Stress In The Stenosed Carotid Artery Bifurcation Using Particle Image Velocimetry, Amanda L. Dicarlo

Electronic Thesis and Dissertation Repository

Hemodynamics and shear forces are associated with pathological changes in the vascular wall and its function, resulting in the focal development of atherosclerosis. Flow complexities that develop in the presence of established plaques create environments favourable to thrombosis formation and potentially plaque rupture leading to stroke. The carotid artery bifurcation is a common site of atherosclerosis development. Recently, the multi-directional nature of shear stress acting on the endothelial layer has been highlighted as a risk factor for atherogenesis, emphasizing the need for accurate measurements of shear stress magnitude as well direction. In the absence of comprehensive patient specific datasets numerical ...


Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo Dec 2018

Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo

Electronic Thesis and Dissertation Repository

The current Canadian used nuclear fuel container (UFC) design uses a pressure‑grade carbon steel (CS) vessel with its outer surface coated with a thin layer of copper. One concern regarding the structural integrity of the UFC design is the potential internal corrosion of the CS vessel. Moisture trapped inside a UFC could condense within the gap between the hemispherical head and the cylindrical body of the vessel. The internal UFC environment will be exposed to a continuous flux of ionizing radiation arising from the decay of radionuclides trapped in the used UO2 fuel matrix.

This thesis research project ...


Complexity Results For Fourier-Motzkin Elimination, Delaram Talaashrafi Dec 2018

Complexity Results For Fourier-Motzkin Elimination, Delaram Talaashrafi

Electronic Thesis and Dissertation Repository

In this thesis, we propose a new method for removing all the redundant inequalities generated by Fourier-Motzkin elimination. This method is based on Kohler’s work and an improved version of Balas’ work. Moreover, this method only uses arithmetic operations on matrices. Algebraic complexity estimates and experimental results show that our method outperforms alternative approaches based on linear programming.


Multiwavelength, Machine Learning, And Parallax Studies Of X-Ray Binaries In Three Local Group Galaxies, Robin Arnason Dec 2018

Multiwavelength, Machine Learning, And Parallax Studies Of X-Ray Binaries In Three Local Group Galaxies, Robin Arnason

Electronic Thesis and Dissertation Repository

X-ray binary stars are rare systems consisting of a black hole or neutron star and a main-sequence companion star. They are useful probes of galaxy properties and interesting laboratories for extreme physical conditions. In this thesis, I investigated the X-ray binary population of three galaxies in the Local Group.

The Sculptor Dwarf Spheroidal Galaxy offers the chance to study a primordial low-mass X-ray binary (LMXB) population in an isolated, low-metallicity environment. Combining X-ray, optical, and infrared observations, I have studied nine previously-identified and discovered four additional LMXB candidates in this galaxy. Of these candidates, all but one are either background ...


Properties Of Si Quantum Dots, Carolyn C. F Cadogan Dec 2018

Properties Of Si Quantum Dots, Carolyn C. F Cadogan

Electronic Thesis and Dissertation Repository

The fundamental properties of matter in confined particles change dramatically due to quantum effects. In this work, we have explored the optical properties of silicon quantum dots (Si-QDs) embedded in Si3N4; and the role of crystallinity on the optical properties and formation of Si-QDs in Al2O3. This work examined the role of (1) annealing temperature and the composition of the film, (2) Al doping of the host Si3N4 film, (3) doping Si-QDs and (4) Al and P passivation of Si-QDs on the PL intensity of Si-QDs embedded in Si3N ...


Causes And Consequences Of Soil Carbon Mobilization And Lake Brownification In Northern Forested Landscapes, Óscar Esbrí Senar Nov 2018

Causes And Consequences Of Soil Carbon Mobilization And Lake Brownification In Northern Forested Landscapes, Óscar Esbrí Senar

Electronic Thesis and Dissertation Repository

Global changes are fundamentally changing terrestrial and aquatic ecosystems. Some of the highest rates of global change are in the north, where they are leading to the faster destabilization of forest soil carbon and its mobilization as dissolved organic matter and causing the brownification of lakes. This thesis investigated the causes of soil carbon destabilization and consequences of the mobilized soil carbon to lake food webs. The first finding was that global change increased carbon export from catchments. Increased temperatures and changes in hydrologic connectivity interacted with catchment topography to modulate the timing, magnitude, and fate of soil carbon export ...


Robust Earthquake Site Classification Assessment At Ontario Bridge Sites., Alex Bilson Darko Nov 2018

Robust Earthquake Site Classification Assessment At Ontario Bridge Sites., Alex Bilson Darko

Electronic Thesis and Dissertation Repository

Canadian seismic design guidelines classify subsurface ground conditions based on the average shear-wave velocity (VS) of the upper 30 meters (VS30). We seek to optimize a robust earthquake site classification procedure for Ontario bridge sites, assessed primarily from blind comparison of non-invasive VS depth profiling techniques. Non-invasive seismic testing is performed at 10 bridge sites in southern Ontario co-located with invasive penetration and/or borehole VS measurements. Non-invasive surface wave dispersion and site amplification functions are jointly inverted to retrieve VS profiles at each site. A general correlation between corrected VS and cone tip ...


Empirical Characterization Of Induced Seismicity In Alberta And Oklahoma, Mark Novakovic Nov 2018

Empirical Characterization Of Induced Seismicity In Alberta And Oklahoma, Mark Novakovic

Electronic Thesis and Dissertation Repository

This thesis characterizes ground motions from induced seismic events in Alberta and Oklahoma, following an overall methodology that uses ground-motion recordings to calibrate the parameters of a seismological model. This body of work is carried out in three related studies.

In the first study, we perform a preliminary evaluation of ground motions in Alberta using thousands of observations of natural, induced and blast events of magnitude 1 to 4, recorded on a newly-deployed regional seismograph array. We evaluate the applicability of a moment magnitude (M) estimation algorithm for the events and compare the observed ground motions with expectations based on ...


Anisotropic Kernel Smoothing For Change-Point Data With An Analysis Of Fire Spread Rate Variability, John Ronald James Thompson Nov 2018

Anisotropic Kernel Smoothing For Change-Point Data With An Analysis Of Fire Spread Rate Variability, John Ronald James Thompson

Electronic Thesis and Dissertation Repository

Wildland fires are natural disturbances that enable the renewal of forests. However, these fires also place public safety and property at risk. Understanding forest fire spread in any region of Canada is critical to promoting forest health, and protecting human life and infrastructure. In 2014, Ontario updated its Wildland Fire Management Strategy, moving away from ``zone-based" decision making to ``appropriate response" decision making. This new strategy calls for an assessment of the risks and benefits of every wildland fire reported in the province. My research places the emphasis on the knowledge and understanding of fire spread rates and their variabilities ...


Bias Assessment And Reduction In Kernel Smoothing, Wenkai Ma Nov 2018

Bias Assessment And Reduction In Kernel Smoothing, Wenkai Ma

Electronic Thesis and Dissertation Repository

When performing local polynomial regression (LPR) with kernel smoothing, the choice of the smoothing parameter, or bandwidth, is critical. The performance of the method is often evaluated using the Mean Square Error (MSE). Bias and variance are two components of MSE. Kernel methods are known to exhibit varying degrees of bias. Boundary effects and data sparsity issues are two potential problems to watch for. There is a need for a tool to visually assess the potential bias when applying kernel smooths to a given scatterplot of data. In this dissertation, we propose pointwise confidence intervals for bias and demonstrate a ...


The Electrochemical Study Of Simulated Spent Nuclear Fuel (Simfuel) Corrosion Under Permanent Disposal Conditions, Ziyan Zhu Nov 2018

The Electrochemical Study Of Simulated Spent Nuclear Fuel (Simfuel) Corrosion Under Permanent Disposal Conditions, Ziyan Zhu

Electronic Thesis and Dissertation Repository

The safety assessment of spent nuclear fuel under permanent disposal conditions requires examination of the corrosion of the spent fuel waste form (UO2) inside a failed waste container. The objective of this research project was to develop a detailed mechanism of the UO2 corrosion process when exposed to groundwater. The redox conditions within a failed container in a deep geologic repository will be complex. The oxidant, H2O2, produced by the α-radiolysis of groundwater, will be the main driving force for fuel corrosion. However, the efficiency of fuel dissolution will be determined by the competition between ...


Bifurcation Analysis Of Two Biological Systems: A Tritrophic Food Chain Model And An Oscillating Networks Model, Xiangyu Wang Oct 2018

Bifurcation Analysis Of Two Biological Systems: A Tritrophic Food Chain Model And An Oscillating Networks Model, Xiangyu Wang

Electronic Thesis and Dissertation Repository

In this thesis, we apply bifurcation theory to study two biological systems. Main attention is focused on complex dynamical behaviors such as stability and bifurcation of limit cycles. Hopf bifurcation is particularly considered to show bistable or even tristable phenomenon which may occur in biological systems. Recurrence is also investigated to show that such complex behavior is common in biological systems.

First we consider a tritrophic food chain model with Holling functional response types III and IV for the predator and superpredator, respectively. Main attention is focused on the sta- bility and bifurcation of equilibria when the prey has a ...


Ecology And Evolution Of Dispersal In Metapopulations, Jingjing Xu Oct 2018

Ecology And Evolution Of Dispersal In Metapopulations, Jingjing Xu

Electronic Thesis and Dissertation Repository

Dispersal plays a key role in the persistence of metapopulations, as the balance between local extinction and colonization is affected by dispersal. Herein, I present three pieces of work related to dispersal. The first two are devoted to the ecological aspect of delayed dispersal in metapopulations. The first one focuses on how dispersal may disrupt the social structure on patches from which dispersers depart. Examinations of bifurcation diagrams of the dynamical system show a metapopulation will, in general, be either in the state of global extinction or persistence, and dispersal only has a limited effect on metapopulation persistence. The second ...


Computational Studies On Nucleic Acid-Ion Interactions In Droplets And Bulk Solution, Mahmoud Sharawy Oct 2018

Computational Studies On Nucleic Acid-Ion Interactions In Droplets And Bulk Solution, Mahmoud Sharawy

Electronic Thesis and Dissertation Repository

Interactions of macromolecules with ions in solution have a long history of study because of their ubiquitous nature. These interactions are essential for the stability and function of macromolecules such as nucleic acids. Nucleic acids are involved in many natural biochemical processes. For example, deoxyribonucleic acid (DNA) provides more than storage of genetic information. The guanine-rich structures, at the ends of the DNA, participate in regulating the gene expression in the living cell by forming guanine quadruplex (G-quadruplex) structures. These structures provide a possible drug target for the treatment of cancer. Nucleic acids are polyions under physiological pH of 7 ...


Copper-Nanoparticle Decorated Graphene Thin Films: Applications In Metal-Assisted Etching And Synthesis Of Next-Generation Graphene-Based Nanomaterials, Jaewoo Park Oct 2018

Copper-Nanoparticle Decorated Graphene Thin Films: Applications In Metal-Assisted Etching And Synthesis Of Next-Generation Graphene-Based Nanomaterials, Jaewoo Park

Electronic Thesis and Dissertation Repository

Since 2006, the experimental discovery of graphene, a single-layer of carbon atoms, has spurred tremendous efforts towards new graphene-based materials. In graphene research, there is a recent trend towards next-generation materials in which graphene layers are locally modified in a controlled fashion at the nanoscale and tailored for specific applications. Examples include nanoparticle-decorated graphene thin films with surface potential tailored for nanoelectronics or advanced catalysis, graphene nanoribbons, graphene quantum dots, and the scalable fabrication of tiny pores in graphene, which are suitable to applications requiring ultrathin molecular sieving membranes. This research is focused on the development of new applications of ...


Metabolomics For Biomonitoring: Evaluation, Recommendations, And Test Of Efficacy, Sarah M. Mckenzie Oct 2018

Metabolomics For Biomonitoring: Evaluation, Recommendations, And Test Of Efficacy, Sarah M. Mckenzie

Electronic Thesis and Dissertation Repository

Effective biomonitoring of aquatic environments is an integral component of ecosystem protection. The metabolome is an emerging indicator that may have the potential to serve as an ideal bioindicator due to its intrinsic capacity to detect physiological changes in organisms that could foreshadow ecosystem change. My thesis consisted of two complementary objectives. First, the metabolome was evaluated against several established criteria for an ideal bioindicator and found to have significant potential. Recommendations were also made regarding implementation of the metabolome into existing biomonitoring programs. Second, the metabolome of Hexagenia spp. was evaluated as a potential indicator for environmental effects of ...


P-T-X Constraints On Ilmenite Unit Cell And Relationship To Kimberlitic And Non-Kimberlitic Sources, Mitchell R. Galarneau Oct 2018

P-T-X Constraints On Ilmenite Unit Cell And Relationship To Kimberlitic And Non-Kimberlitic Sources, Mitchell R. Galarneau

Electronic Thesis and Dissertation Repository

This research investigates the mineral ilmenite, focusing on the relationship between crystal structure and geochemical and/or pressure data. Ilmenites were obtained from diamond-rich and diamond-poor kimberlites and non-kimberlitic localities, to discriminate between these populations. Crystallographic results showed a delineation between kimberlitic and non-kimberlitic ilmenites at a c-axis value of 14.02 (±0.01) Å. Adding geochemistry and pressure enhances the separation of kimberlitic and non-kimberlitic samples; however, this isn’t the case for diamond-rich versus diamond-poor kimberlites, even with three-dimensional and cluster analyses. A subset of kimberlitic ilmenites (manganese rich) were found with c-axis values and geochemical concentrations similar ...


Characterizing Ice-Wedge Polygon Geomorphology In The Haughton Impact Structure, Devon Island, Jordan Hawkswell Oct 2018

Characterizing Ice-Wedge Polygon Geomorphology In The Haughton Impact Structure, Devon Island, Jordan Hawkswell

Electronic Thesis and Dissertation Repository

Ice-wedge polygon networks are a common feature in periglacial environments formed through thermal contraction cracking and snowmelt infiltration. Polygons of similar morphology are ubiquitous throughout the mid-latitudes of Mars and are believed to have formed through thermal contraction processes. This study aims to characterize the polygons on Devon Island in the Canadian Arctic and the significant variations in geomorphology they display. The study uses LiDAR data to map, analyse, and compare three sites of polygonal terrain. Variations in polygon morphology such as size and orthogonality are observed in the relatively small study area. The results show that polygon morphologic variations ...


High Resolution Ion Beam Investigations Of The Mechanisms Of Titanium Anodization, Mitchell A. Brocklebank Oct 2018

High Resolution Ion Beam Investigations Of The Mechanisms Of Titanium Anodization, Mitchell A. Brocklebank

Electronic Thesis and Dissertation Repository

The unique behaviour of thin films, and their surfaces and interfaces, significantly impact material and device properties. Probing these structures with ion beams (IB) provides quantitative composition and thicknesses measurements. In this dissertation, the IB techniques of medium energy ion scattering (MEIS), nuclear reaction profiling (NRP) and Rutherford backscattering spectrometry (RBS) are used to analyze energy losses in ultra-thin films, as well as elucidate the mechanisms of anodic film growth.

Accurate stopping cross sections of protons, ε, in the medium energy range (50-170 kV) often show deviations from Bragg’s rule. Here, εTi, εSi, and εTiO2, where ...


Selected Topics In Quantization And Renormalization Of Gauge Fields, Chenguang Zhao Sep 2018

Selected Topics In Quantization And Renormalization Of Gauge Fields, Chenguang Zhao

Electronic Thesis and Dissertation Repository

My thesis covers several topics in the quantization and renormalization of gauge fields, ranging from the application of Dirac constraint procedure on the light front, to the manipulation of Faddeev-Popov method to enable use of the transverse-traceless gauge in first order gravity. Last, I study renormalization group ambiguities and carry out a new characterization method for models with one, two and five couplings.

In chapter 2 we apply the Dirac constraint procedure to the quantization of gauge theories on the light front. The light cone gauge is used in conjunction with the first class constraints that arise and the resulting ...


Statistical Tools For Assessment Of Spatial Properties Of Mutations Observed Under The Microarray Platform, Bin Luo Sep 2018

Statistical Tools For Assessment Of Spatial Properties Of Mutations Observed Under The Microarray Platform, Bin Luo

Electronic Thesis and Dissertation Repository

Mutations are alterations of the DNA nucleotide sequence of the genome. Analyses of spatial properties of mutations are critical for understanding certain mutational mechanisms relevant to genetic disease, diversity, and evolution. The studies in this thesis focus on two types of mutations: point mutations, i.e., single nucleotide polymorphism (SNP) genotype differences, and mutations in segments, i.e., copy number variations (CNVs). The microarray platform, such as the Mouse Diversity Genotyping Array (MDGA), detects these mutations genome-wide with lower cost compared to whole genome sequencing, and thus is considered for suitability as a screening tool for large populations. Yet it ...


Experimental Measurements Of Human Cough Airflows From Healthy Subjects And Those Infected With Respiratory Viruses, Nicholas Dudalski Sep 2018

Experimental Measurements Of Human Cough Airflows From Healthy Subjects And Those Infected With Respiratory Viruses, Nicholas Dudalski

Electronic Thesis and Dissertation Repository

Research concerning person-to-person respiratory virus transmission is required to develop reliable, evidence-based infection prevention and control measures. Experimental studies of human coughs were comprehensively critiqued from the point of view of methodologies, aerodynamics, droplet dispersion and virology. Particle image velocimetry (PIV) and hot-wire anemometry (HWA) measurements were conducted at x=1 m away from the mouth of human subjects to develop a model for cough flow behaviour at greater distances from the mouth than those studied previously. Experiments were conducted for sick subjects who had presented with influenza-like illness, together with a cohort of healthy subjects. Biological aerosol sampling was ...


Hydrogen-Deuterium Exchange Mass Spectrometry And Molecular Dynamics Simulations For Studying Protein Structure And Dynamics, Yiming Xiao Sep 2018

Hydrogen-Deuterium Exchange Mass Spectrometry And Molecular Dynamics Simulations For Studying Protein Structure And Dynamics, Yiming Xiao

Electronic Thesis and Dissertation Repository

Deciphering properties of proteins are essential for human health and aiding in the development of new pharmaceuticals. This dissertation uses hydrogen-deuterium exchange (HDX) mass spectrometry (MS) and molecular dynamics (MD) simulations to study protein dynamics, for improving the understanding of protein folding/unfolding mechanisms, and ligand binding and allosteric regulation.

Chapter 2 uses HDX-MS for probing the conformational dynamics of myoglobin in the presence of N2 bubbles. We propose a dynamic model that reproduces the observed data: “semi-unfolded” “native” “globally unfolded” -> “aggregated”. Chapter 3 focuses on osteoprotegerin (OPG), which hinders bone resorption by inhibiting RANK/RANKL interactions. The dimerization ...


Mechanism Of Protein Charging And Supercharging In Electrospray Ionization: Molecular Dynamics Simulations And Experimental Investigations, Haidy S. Metwally Sep 2018

Mechanism Of Protein Charging And Supercharging In Electrospray Ionization: Molecular Dynamics Simulations And Experimental Investigations, Haidy S. Metwally

Electronic Thesis and Dissertation Repository

Electrospray ionization mass spectrometry (ESI-MS) is a powerful technique for investigating protein structures, conformations, and interactions. Despite its widespread use, many fundamental aspects of ESI remain poorly understood. In this thesis, we use a combination of molecular dynamics (MD) simulations and experiments to gain insights into the hidden complexities of ESI-MS.

Chapter 2 discusses the topic of salt-induced protein signal degradation. Salts such as NaCl, CsCl, and tetrabutyl ammonium chloride (NBu4Cl) interfere with MS data acquisition, leading to adduct formation and signal suppression. MD simulations provide an explanation for these salt interferences. Signal suppression can be broken down ...