Infrared spectroscopyInfrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer (or spectrophotometer) which produces an infrared spectrum.
Near-infrared spectroscopyNear-infrared spectroscopy (NIRS) is a spectroscopic method that uses the near-infrared region of the electromagnetic spectrum (from 780 nm to 2500 nm). Typical applications include medical and physiological diagnostics and research including blood sugar, pulse oximetry, functional neuroimaging, sports medicine, elite sports training, ergonomics, rehabilitation, neonatal research, brain computer interface, urology (bladder contraction), and neurology (neurovascular coupling).
Selection ruleIn physics and chemistry, a selection rule, or transition rule, formally constrains the possible transitions of a system from one quantum state to another. Selection rules have been derived for electromagnetic transitions in molecules, in atoms, in atomic nuclei, and so on. The selection rules may differ according to the technique used to observe the transition. The selection rule also plays a role in chemical reactions, where some are formally spin-forbidden reactions, that is, reactions where the spin state changes at least once from reactants to products.
InfraredInfrared (IR; sometimes called infrared light) is electromagnetic radiation (EMR) with wavelengths longer than those of visible light and shorter than radio waves. It is therefore invisible to the human eye. IR is generally understood to encompass wavelengths from around 1 millimeter (300 GHz) to the nominal red edge of the visible spectrum, around 700 nanometers (430 THz). IR is commonly divided between longer-wavelength thermal infrared that is emitted from terrestrial sources and shorter-wavelength near-infrared that is part of the solar spectrum.
Spline interpolationIn the mathematical field of numerical analysis, spline interpolation is a form of interpolation where the interpolant is a special type of piecewise polynomial called a spline. That is, instead of fitting a single, high-degree polynomial to all of the values at once, spline interpolation fits low-degree polynomials to small subsets of the values, for example, fitting nine cubic polynomials between each of the pairs of ten points, instead of fitting a single degree-ten polynomial to all of them.
Electric dipole momentThe electric dipole moment is a measure of the separation of positive and negative electrical charges within a system, that is, a measure of the system's overall polarity. The SI unit for electric dipole moment is the coulomb-meter (C⋅m). The debye (D) is another unit of measurement used in atomic physics and chemistry. Theoretically, an electric dipole is defined by the first-order term of the multipole expansion; it consists of two equal and opposite charges that are infinitesimally close together, although real dipoles have separated charge.
InterpolationIn the mathematical field of numerical analysis, interpolation is a type of estimation, a method of constructing (finding) new data points based on the range of a discrete set of known data points. In engineering and science, one often has a number of data points, obtained by sampling or experimentation, which represent the values of a function for a limited number of values of the independent variable. It is often required to interpolate; that is, estimate the value of that function for an intermediate value of the independent variable.
Potential energy surfaceA potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.
Absorption spectroscopyAbsorption spectroscopy refers to spectroscopic techniques that measure the absorption of electromagnetic radiation, as a function of frequency or wavelength, due to its interaction with a sample. The sample absorbs energy, i.e., photons, from the radiating field. The intensity of the absorption varies as a function of frequency, and this variation is the absorption spectrum. Absorption spectroscopy is performed across the electromagnetic spectrum.
Multivariate interpolationIn numerical analysis, multivariate interpolation is interpolation on functions of more than one variable (multivariate functions); when the variates are spatial coordinates, it is also known as spatial interpolation. The function to be interpolated is known at given points and the interpolation problem consists of yielding values at arbitrary points . Multivariate interpolation is particularly important in geostatistics, where it is used to create a digital elevation model from a set of points on the Earth's surface (for example, spot heights in a topographic survey or depths in a hydrographic survey).
Spline (mathematics)In mathematics, a spline is a special function defined piecewise by polynomials. In interpolating problems, spline interpolation is often preferred to polynomial interpolation because it yields similar results, even when using low degree polynomials, while avoiding Runge's phenomenon for higher degrees. In the computer science subfields of computer-aided design and computer graphics, the term spline more frequently refers to a piecewise polynomial (parametric) curve.
Cubic Hermite splineIn numerical analysis, a cubic Hermite spline or cubic Hermite interpolator is a spline where each piece is a third-degree polynomial specified in Hermite form, that is, by its values and first derivatives at the end points of the corresponding domain interval. Cubic Hermite splines are typically used for interpolation of numeric data specified at given argument values , to obtain a continuous function. The data should consist of the desired function value and derivative at each .
Basis set (chemistry)In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Fourier-transform infrared spectroscopyFourier-transform infrared spectroscopy (FTIR) is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectral range. This confers a significant advantage over a dispersive spectrometer, which measures intensity over a narrow range of wavelengths at a time. The term Fourier-transform infrared spectroscopy originates from the fact that a Fourier transform (a mathematical process) is required to convert the raw data into the actual spectrum.
Potential energyIn physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality. Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field.
Hyperfine structureIn atomic physics, hyperfine structure is defined by small shifts in otherwise degenerate energy levels and the resulting splittings in those energy levels of atoms, molecules, and ions, due to electromagnetic multipole interaction between the nucleus and electron clouds. In atoms, hyperfine structure arises from the energy of the nuclear magnetic dipole moment interacting with the magnetic field generated by the electrons and the energy of the nuclear electric quadrupole moment in the electric field gradient due to the distribution of charge within the atom.
Basis (linear algebra)In mathematics, a set B of vectors in a vector space V is called a basis (: bases) if every element of V may be written in a unique way as a finite linear combination of elements of B. The coefficients of this linear combination are referred to as components or coordinates of the vector with respect to B. The elements of a basis are called . Equivalently, a set B is a basis if its elements are linearly independent and every element of V is a linear combination of elements of B.
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
Visible spectrumThe visible spectrum is the portion of the electromagnetic spectrum that is visible to the human eye. Electromagnetic radiation in this range of wavelengths is called visible light or simply light. A typical human eye will respond to wavelengths from about 380 to about 700 nanometers. In terms of frequency, this corresponds to a band in the vicinity of 400–790 terahertz. These boundaries are not sharply defined and may vary per individual. Under optimal conditions these limits of human perception can extend to 310 nm (ultraviolet) and 1100 nm (near infrared).
ExperimentAn experiment is a procedure carried out to support or refute a hypothesis, or determine the efficacy or likelihood of something previously untried. Experiments provide insight into cause-and-effect by demonstrating what outcome occurs when a particular factor is manipulated. Experiments vary greatly in goal and scale but always rely on repeatable procedure and logical analysis of the results. There also exist natural experimental studies.
