Mass spectrometry software

The option for data migration is to assess if it is technically feasible to migrate data. The supplier of the mass spectrometry software systems (Applied Biosystems/MDS Sciex) provides conversion programs to allow a user to migrate electronic records from the Macintosh to the Analyst system. Conversion is necessary as the file formats are completely different between the Macintosh and Windows NT environments. 

There have been signihcant advances to harvest the power of the mass spectrometry-based analysis technique. The ability to perform real-time scanning experiments with real-hme automated dynamic feedback has become an essenhal component of qualitahve analysis, such as biotransformahon or proteomics applicahons. Most commercial mass spectrometry software packages provide the ability to perform data-dependent scanning procedures. Metabolic prohling and proteomics generate large quanhties of data that must be quickly and efficiently interpreted and hltered such that the data can be quickly reported in a way that will support rapid decisions. 

The isotopic richness of elements present in most coordination complexes means that the use of a simulation program (if not included with the mass spectrometry software, available separately or online (e.g., the Chemputer at http //www.shef.ac.uk/chemistry/chemputer/ isotopes.html)) is important in ion assignment. Accurate mass determination ( 0.0001 mjz) is less commonly employed due to the high likelihood of ambiguity in the ion composition at high mass. 

The Wiley Registry of Mass Spectral Data has been published in its 10th Edition (John Wiley Sons, 2013, Editor Fred W. McLafferty) (McLafferty and Stauffer, 1989). It is the largest and most comprehensive mass spectral library ever made commercially available in the most common mass spectrometry software formats and compatible with most manufacturer data systems. Applications include pathology, toxicology, forensics, quality assurance, border control, research and development, food safety and environmental sciences. The 10th edition of the Wiley Registry contains ... 

METEOR Rule-based Metabolite prediction software Predicts the metabolic fate of chemicals Displays results as a metabolic tree. User can filter results for likely metabolites. Links directly to MetaboLynx for analysis of mass spectrometry data www.lhasalimited.org... 

Bright, J. J. Claydon, M. A. Soufian, M. Gordon, D. B. Rapid typing of bacteria using matrix-assisted laser desorption ionization time of flight mass spectrometry and pattern recognition software. J. Microbiol. Meth. 2002,48,127-138. 

Von Haller, P.D., Yi, E., Donohoe, S., Vaughn, K., Keller, A., Nesvizhskii, A.I., Eng, J., Li, X.J., Goodlett, D.R., Aebersold, R., Watts, J.D. (2003). The Application of New Software Tools to Quantitative Protein Profiling Via Isotope-coded Affinity Tag (ICAT) and Tandem Mass Spectrometry II. Evaluation of Tandem Mass Spectrometry Methodologies for Large-Scale Protein Analysis, and the Application of Statistical Tools for Data Analysis and Interpretation. Mol. Cell. Proteomics 2, 428 -42. 

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. 

MS instruments measure the mass-to-charge ratio (m/z) values of the smallest of molecules very accurately. In addition, the development of translated genomic databases and specialized software algorithms that rapidly search MS data against theoretical spectra of known or predicted proteins within databases is an important component that greatly facilitated the emergence of mass spectrometry-based proteomics as a key approach for large-scale proteomic analysis.15... 

The Chem Master Workstation is a gas chromatography and gas chromatography-mass spectrometry data-processing system that speeds the flow of data through the laboratory and provides essential quality-assurance and quality-control review. It is a PC-based integrated hardware/ software system that converts gas chromatographic and gas chromatography-mass spectrometric data into reliable analytical reports. 

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. 

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