Mass spectrometry data analysis

Wales, T.E., Eggertson, M.J., Engen, J.R. (2013) Considerations in the analysis of hydrogen exchange mass spectrometry data Mass spectrometry data analysis in proteomics. Methods Mol Biol, 1007,263-288. 

Pham, T.V. and Jimenez, C.R. (2008) OplAnalyzer a toolbox for MALDI-TOE mass spectrometry data analysis, in Proceedings of the International Conference on Mass Data Analysis of Images and Signds in Medicine, Biotechnology, Chemistry and Food Industry (eds P. 

Yang, C., He, Z.Y., Yu, W.C. (2009) Comparison of Public Peak Detection Algorithms for MALDI Mass Spectrometry Data Analysis. BMC Bioinformatics 10 4. 

Yang C, He Z, Yu W. Comparison of public peak detection algorithms for MALDl mass spectrometry data analysis. BMC Bioinformatics. 2009 10 4. doi 10.1186/1471-2105-10-4. 

Matthiesen, R. (ed.) (2007) Mass Spectrometry Data Analysis in Proteomics. Humana Press, Totowa, NJ. 

Voorhees KJ, Harrington PB, Street TE, Hoffman S, Durfee SL, Bonelli JE and Firnhaber CS (1990) Approaches to pyrolysis/mass spectrometry data analysis of biological materials. In Meuzelaar HLC (ed) Computer Enhanced Analytical Spectroscopy, Vol 2, pp 259-275. New York Plenum Press. 

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... 

Sinha, A.E., Fraga, C.G., Prazen, B.J., Synovec, R.E. (2004b). Trilinear chemometric analysis of two-dimensional comprehensive gas chromatography-time-of-fhght mass spectrometry data. J. Chromatogr. A 1027, 269-277. 

In kinetics studies, as in mass spectrometry, data reduction can be helpful before starting a detailed analysis. A typical application in which data reduction is of value is high-temperature kinetics. Reactions in flames are complex, so study of these reactions is challenging not just experimentally but also... 

Typical stability diagram for a 3D ion trap. The value at = 1 along the qz axis is qz = 0.908. At the upper apex, = 0.149 998 and = 0.780 909. Drawn with data taken from March R.E and R.J. Hughes, Quadrupole Storage Mass Spectrometry, Chemical Analysis Vol. 102, Wiley Interscience, 1989. 

Mass spectrometry data is often paired with UV-Visible spectra, NMR, or HPLC retention time for carotenoid identification. In addition, HPLC coupled with MS as a detector has been reported to be 100 times more sensitive than PDA for detection and quantification of some carotenoids (van Breemen, 1995 van Breemen et ah, 1996). While mass spectrometry can be a powerful tool, it should be noted that the analysis of carotenoids (which are nonvolatile, thermally labile, and inherently unstable) presents a special challenge to the mass spectrometry analyst. An overview of common MS components and techniques is provided in Chapter 2 (techniques not previously mentioned are briefly described below). 

D Wagner, W Bodnar, H Geysen. Automated mass spectral data analysis for combinatorial chemistry. Proceedings of the 44th ASMS Conference on Mass Spectrometry and Allied Topics, Portland, OR, 1996, p. 1034. 

Wagner, D.S. Bodnar, W. Schoenen, R Geysen, H.M. Automated Mass Spectral Data Analysis for Combinatorial Chemistry, in Proceedings ofthe 44th Conference on Massx Spectrometry and Allied Topics, Portland, Qregon, 1996, pp. 1034. 

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. 

DENDRAL uses a set of rule-based methods to deduce the molecular structure of organic chemical compounds from chemical analysis and mass-spectrometry data. This process includes detecting structural fragments, generating structural formula from these fragments, and verifying it by determining the correlation between... 

Online mass spectrometry data listed in Table 19.1 show decrease in the deuterium content in the evolving gas from 36 mol% in Ni(II)-free solution to 5-10 mol% in the presence of Ni(II) under open-circuit conditions. This is in accordance with the literature data of mass spectrometric analysis of the isotopic composition of the gas evolved in various electroless plating solutions [64,65] and... 

Fig. 20.6 Results of principal components analysis on HPLC-Mass Spectrometry data for premolt male and premolt pubertal female urines. See text for explanation...

Polymeric-ruthenium catalysts have been prepared by the reaction of ( / -cyclo-octa-l,3,5-triene) (// -cycloocta-1,5-diene) ruthenium(0), (// -cydoocta-l,3,5-triene) (COT) (// -cycloocta-1,5-diene) (COD) with polystyrene in hydrogen at room temperature [258]. Elemental analysis, IR and mass-spectrometry data show that in these polymer-metal complexes, two cycloolefin ligands, present in the starting Ru(COT)(COD) complex, are substituted by two phenyl rings of polystyrene ... 

Early attempts at applying chemometric methods to mass spectrometry data sets have been reported see for example [28, 29]. The potential and limitations of using multivariate classification methods for substructure analysis of low resolution mass spectra have also been published [30]. 

We would like to thank the EPSRC for providing an IPSI project studentship for D. T. Thanks are also due to Dr. Welham of the University of London ULIRS service for running MALDI-TOF spectra. Dr. Ball for ES and Mr. John Barton for all other mass spectrometry data and the EPSRC RAPRA service for GPC characterization data. We are grateful to Dr. A.J.P. White and Prof. D. J. Williams for the X-ray structure and analysis. 

IR measurements were recorded as KBr pellets on a Unicam-Mattson 1000 FT-IR spectrometer. Electronic absorption spectra were measured on a Unicam UV2-300 UV-vis spectrophotometer. H-NMR measurements were performed on a Varian-Mercury 300 MHz spectrometer. Samples were dissolved in (CD SO with TMS as internal reference. The complexes were also characterized by elemental analysis (Perkin-Elmer 2400 CHN elemental analyzer) and mass spectroscopy (Finnigan MAT SSQ7000). Table 1 gives the elemental analyses and mass spectrometry data for the complexes. 

Perkins, D.N., Pappin, D.J.C., Creasy, D.M., Cottrell, J.S. (1999) ProbabUity-based protein identification by searching sequence databases using mass spectrometry data. Electrophoresis, 20 (18), 3551-3567. Silva, J.C., Denny, R., Dorschel, C., et al. (2006) Simultaneous qualitative and quantitative analysis of the Escherichia coli proteome-A sweet tale. Molecular and Cellular Proteomics, 5 (4), 589-607. 

Table 1.6 Substances identified by the electronic library (Wiley) in the Py-GC-MS analysis of Kraton 1107 with the eight most abundant masses and their relative intensities according to the Eight Peak Index (Mass Spectrometry Data Center) ...

L., et al (2008) Analysis of MALDI-TOF mass spectrometry data for discovery... 

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