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A mass spectrometer used for high throughput protein analysis. Protein mass spectrometry refers to the application of mass spectrometry to the study of proteins.Mass spectrometry is an important method for the accurate mass determination and characterization of proteins, and a variety of methods and instrumentations have been developed for its many uses.
Mascot identifies proteins by interpreting mass spectrometry data. The prevailing experimental method for protein identification is a bottom-up approach, where a protein sample is typically digested with trypsin to form smaller peptides. While most proteins are too large, peptides usually fall within the limited mass range that a typical mass ...
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.
The PDB file format was invented in 1972 [2] [3] as a human-readable file that would allow researchers to exchange the atomic coordinates in a given protein through a database system. Its fixed-column width format is limited to 80 or 140 [ 4 ] columns, which was based on the width of the computer punch cards that were previously used to ...
Mass fraction can also be expressed, with a denominator of 100, as percentage by mass (in commercial contexts often called percentage by weight, abbreviated wt.% or % w/w; see mass versus weight). It is one way of expressing the composition of a mixture in a dimensionless size ; mole fraction (percentage by moles , mol%) and volume fraction ...
chemical file format SMILES generation algorithm for ciprofloxacin : break cycles, then write as branches off a main backbone The Simplified Molecular Input Line Entry System ( SMILES ) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings .
The method consists of combusting a sample of known mass to a temperature between 800 and 900 °C in the presence of oxygen. This leads to the release of carbon dioxide , water and nitrogen . The gases are then passed over special columns (such as potassium hydroxide aqueous solution) that absorb the carbon dioxide and water.
A typical workflow of a peptide mass fingerprinting experiment. Peptide mass fingerprinting (PMF), also known as protein fingerprinting, is an analytical technique for protein identification in which the unknown protein of interest is first cleaved into smaller peptides, whose absolute masses can be accurately measured with a mass spectrometer such as MALDI-TOF or ESI-TOF. [1]