Computer systems, mass spectrometry

Proteins are involved in all biological processes and can therefore be considered the functionally most important biological molecules and are crucial for the description of biological systems. The systematic identification and characterization of proteins is called proteomics. A predominant technology platform in proteomics, two-dimensional gel electrophoresis, is used to separate complex protein mixtures allowing individual protein spots on the gel to be identified by computer-operated mass spectrometry. Mass spectrometric data are then processed through a series of computer algorithms such as Mass Lynx and ProteinLynx software to determine the sequence identity of the proteins. 

D. I. Carroll, I. Dzidic, R. N. Stillwell, K. D. Haegele and E. C. Homing, Atmospheric pressure ionization mass spectrometry. Corona discharge ion source for use in a liquid chromatograph mass spectrometer computer analytical system, Anal. Chem., 47, 2369 2373 (1975). 

Pyrolysis-Gas Chromatography-Mass Spectrometry. In the experiments, about 2 mg of sample was pyrolyzed at 900°C in flowing helium using a Chemical Data System (CDS) Platinum Coil Pyrolysis Probe controlled by a CDS Model 122 Pyroprobe in normal mode. Products were separated on a 12 meter fused capillary column with a cross-linked poly (dimethylsilicone) stationary phase. The GC column was temperature programmed from -50 to 300°C. Individual compounds were identified with a Hewlett Packard (HP) Model 5995C low resolution quadruple GC/MS System. Data acquisition and reduction were performed on the HP 100 E-series computer running revision E RTE-6/VM software. 

The model 1020 software package includes interactive programmes specifically designed for complex mixture analysis and advanced automated programmes for routine analysis. All system functions are computer controlled with minimal knowledge of mass spectrometry. 

To characterize dendrimers, analytical methods used in synthetic organic chemistry as well as in macromolecular chemistry can be applied. Mass spectrometry and NMR spectroscopy are especially useful tools to estimate purity and structural perfection. To get an idea of the size of dendrimers, direct visualization methods such as atomic force microscopy (AFM) and transmission electron microscopy (TEM), or indirect methods such as size exclusion chromatography (SEC) or viscosimetry, are valuable. Computer aided simulation also became a very useful tool not only for the simulation of the geometry of a distinct molecule, but also for the estimation of the dynamics in a dendritic system, especially concerning mobility, shape-persistence, and end-group disposition. 

Kimura M, Yamamoto T, Yamaguchi S. A personal computer-based system for interpretation of gas chromatography mass spectrometry in the diagnosis of organic acidaemias. Ann Clin Biochem 1999 36 671-672... 

With the introduction of computerized data systems for data acquisition, reduction, and storage during the 1960s, the efficiency of mass spectrometric analysis grew rapidly and continues to grow to this day. The use of computers for data reduction and analysis helped gas chro-matography/mass spectrometry (GC/MS) become a practical and powerful tool for qualita-... 

---