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A chemical file format is a type of data file which is used specifically for depicting molecular data. One of the most widely used is the chemical table file format, which is similar to Structure Data Format files. They are text files that represent multiple chemical structure records and associated data fields.
Download QR code; Print/export ... Pages in category "Chemical file formats" ... Text is available under the Creative Commons Attribution-ShareAlike 4.0 License; ...
Chemical table file (CT file) is a family of text-based chemical file formats that describe molecules and chemical reactions. One format, for example, lists each atom in a molecule, the x-y-z coordinates of that atom, and the bonds among the atoms.
Mass spectrometry is a scientific technique for measuring the mass-to-charge ratio of ions. It is often coupled to chromatographic techniques such as gas-or liquid chromatography and has found widespread adoption in the fields of analytical chemistry and biochemistry where it can be used to identify and characterize small molecules and proteins ().
The QR code system was invented in 1994, at the Denso Wave automotive products company, in Japan. [6] [7] [8] The initial alternating-square design presented by the team of researchers, headed by Masahiro Hara, was influenced by the black counters and the white counters played on a Go board; [9] the pattern of the position detection markers was determined by finding the least-used sequence of ...
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
In chemical thermodynamics, the reaction quotient (Q r or just Q) [1] is a dimensionless quantity that provides a measurement of the relative amounts of products and reactants present in a reaction mixture for a reaction with well-defined overall stoichiometry at a particular point in time.
The XYZ file format is a chemical file format. There is no formal standard and several variations exist, but a typical XYZ format specifies the molecule geometry by giving the number of atoms with Cartesian coordinates that will be read on the first line, a comment on the second, and the lines of atomic coordinates in the following lines. [ 1 ]