Two-dimensional nuclear magnetic resonance spectroscopyTwo-dimensional nuclear magnetic resonance spectroscopy (2D NMR) is a set of nuclear magnetic resonance spectroscopy (NMR) methods which give data plotted in a space defined by two frequency axes rather than one. Types of 2D NMR include correlation spectroscopy (COSY), J-spectroscopy, exchange spectroscopy (EXSY), and nuclear Overhauser effect spectroscopy (NOESY). Two-dimensional NMR spectra provide more information about a molecule than one-dimensional NMR spectra and are especially useful in determining the structure of a molecule, particularly for molecules that are too complicated to work with using one-dimensional NMR.
Nuclear magnetic resonance spectroscopy of proteinsNuclear magnetic resonance spectroscopy of proteins (usually abbreviated protein NMR) is a field of structural biology in which NMR spectroscopy is used to obtain information about the structure and dynamics of proteins, and also nucleic acids, and their complexes. The field was pioneered by Richard R. Ernst and Kurt Wüthrich at the ETH, and by Ad Bax, Marius Clore, Angela Gronenborn at the NIH, and Gerhard Wagner at Harvard University, among others.
Nuclear magnetic resonance spectroscopyNuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. This spectroscopy is based on the measurement of absorption of electromagnetic radiations in the radio frequency region from roughly 4 to 900 MHz. Absorption of radio waves in the presence of magnetic field is accompanied by a special type of nuclear transition, and for this reason, such type of spectroscopy is known as Nuclear Magnetic Resonance Spectroscopy.
Nuclear magnetic resonanceNuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca.
Graph theoryIn mathematics, graph theory is the study of graphs, which are mathematical structures used to model pairwise relations between objects. A graph in this context is made up of vertices (also called nodes or points) which are connected by edges (also called links or lines). A distinction is made between undirected graphs, where edges link two vertices symmetrically, and directed graphs, where edges link two vertices asymmetrically. Graphs are one of the principal objects of study in discrete mathematics.
Graph (abstract data type)In computer science, a graph is an abstract data type that is meant to implement the undirected graph and directed graph concepts from the field of graph theory within mathematics. A graph data structure consists of a finite (and possibly mutable) set of vertices (also called nodes or points), together with a set of unordered pairs of these vertices for an undirected graph or a set of ordered pairs for a directed graph. These pairs are known as edges (also called links or lines), and for a directed graph are also known as edges but also sometimes arrows or arcs.
Graph coloringIn graph theory, graph coloring is a special case of graph labeling; it is an assignment of labels traditionally called "colors" to elements of a graph subject to certain constraints. In its simplest form, it is a way of coloring the vertices of a graph such that no two adjacent vertices are of the same color; this is called a vertex coloring. Similarly, an edge coloring assigns a color to each edge so that no two adjacent edges are of the same color, and a face coloring of a planar graph assigns a color to each face or region so that no two faces that share a boundary have the same color.
Computational complexity theoryIn theoretical computer science and mathematics, computational complexity theory focuses on classifying computational problems according to their resource usage, and relating these classes to each other. A computational problem is a task solved by a computer. A computation problem is solvable by mechanical application of mathematical steps, such as an algorithm. A problem is regarded as inherently difficult if its solution requires significant resources, whatever the algorithm used.
Line graphIn the mathematical discipline of graph theory, the line graph of an undirected graph G is another graph L(G) that represents the adjacencies between edges of G. L(G) is constructed in the following way: for each edge in G, make a vertex in L(G); for every two edges in G that have a vertex in common, make an edge between their corresponding vertices in L(G). The name line graph comes from a paper by although both and used the construction before this.
Computational complexityIn computer science, the computational complexity or simply complexity of an algorithm is the amount of resources required to run it. Particular focus is given to computation time (generally measured by the number of needed elementary operations) and memory storage requirements. The complexity of a problem is the complexity of the best algorithms that allow solving the problem. The study of the complexity of explicitly given algorithms is called analysis of algorithms, while the study of the complexity of problems is called computational complexity theory.
Nuclear Overhauser effectThe nuclear Overhauser effect (NOE) is the transfer of nuclear spin polarization from one population of spin-active nuclei (e.g. 1H, 13C, 15N etc.) to another via cross-relaxation. A phenomenological definition of the NOE in nuclear magnetic resonance spectroscopy (NMR) is the change in the integrated intensity (positive or negative) of one NMR resonance that occurs when another is saturated by irradiation with an RF field. The change in resonance intensity of a nucleus is a consequence of the nucleus being close in space to those directly affected by the RF perturbation.
Random graphIn mathematics, random graph is the general term to refer to probability distributions over graphs. Random graphs may be described simply by a probability distribution, or by a random process which generates them. The theory of random graphs lies at the intersection between graph theory and probability theory. From a mathematical perspective, random graphs are used to answer questions about the properties of typical graphs.
Petersen graphIn the mathematical field of graph theory, the Petersen graph is an undirected graph with 10 vertices and 15 edges. It is a small graph that serves as a useful example and counterexample for many problems in graph theory. The Petersen graph is named after Julius Petersen, who in 1898 constructed it to be the smallest bridgeless cubic graph with no three-edge-coloring. Although the graph is generally credited to Petersen, it had in fact first appeared 12 years earlier, in a paper by .
Mixed graphIn graph theory, a mixed graph G = (V, E, A) is a graph consisting of a set of vertices V, a set of (undirected) edges E, and a set of directed edges (or arcs) A. Consider adjacent vertices . A directed edge, called an arc, is an edge with an orientation and can be denoted as or (note that is the tail and is the head of the arc). Also, an undirected edge, or edge, is an edge with no orientation and can be denoted as or . For the purpose of our application example we will not be considering loops or multiple edges of mixed graphs.
In vivo magnetic resonance spectroscopyIn vivo magnetic resonance spectroscopy (MRS) is a specialized technique associated with magnetic resonance imaging (MRI). Magnetic resonance spectroscopy (MRS), also known as nuclear magnetic resonance (NMR) spectroscopy, is a non-invasive, ionizing-radiation-free analytical technique that has been used to study metabolic changes in brain tumors, strokes, seizure disorders, Alzheimer's disease, depression, and other diseases affecting the brain. It has also been used to study the metabolism of other organs such as muscles.
Signed graphIn the area of graph theory in mathematics, a signed graph is a graph in which each edge has a positive or negative sign. A signed graph is balanced if the product of edge signs around every cycle is positive. The name "signed graph" and the notion of balance appeared first in a mathematical paper of Frank Harary in 1953. Dénes Kőnig had already studied equivalent notions in 1936 under a different terminology but without recognizing the relevance of the sign group.
Directed graphIn mathematics, and more specifically in graph theory, a directed graph (or digraph) is a graph that is made up of a set of vertices connected by directed edges, often called arcs. In formal terms, a directed graph is an ordered pair where V is a set whose elements are called vertices, nodes, or points; A is a set of ordered pairs of vertices, called arcs, directed edges (sometimes simply edges with the corresponding set named E instead of A), arrows, or directed lines.
Complexity classIn computational complexity theory, a complexity class is a set of computational problems "of related resource-based complexity". The two most commonly analyzed resources are time and memory. In general, a complexity class is defined in terms of a type of computational problem, a model of computation, and a bounded resource like time or memory. In particular, most complexity classes consist of decision problems that are solvable with a Turing machine, and are differentiated by their time or space (memory) requirements.
Molecular graphIn chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds. For particular purposes any of the labelings may be ignored.
Physics of magnetic resonance imagingThe physics of magnetic resonance imaging (MRI) concerns fundamental physical considerations of MRI techniques and technological aspects of MRI devices. MRI is a medical imaging technique mostly used in radiology and nuclear medicine in order to investigate the anatomy and physiology of the body, and to detect pathologies including tumors, inflammation, neurological conditions such as stroke, disorders of muscles and joints, and abnormalities in the heart and blood vessels among others.
