Mass spectrometry data interpretation

The most recent mass spectrometry data using Sr to replace Ca suggests that the fast exchanging substrate site may involve interaction with Ca. This interpretation agrees with H/ H-ENDOR and ESEEM results showing that two water molecules are bound, one to a Mn site and the other to a nomnagnetic site postulated to be Ca. ... 

A. Williams, Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science, Curr. Top. Med. Chem. 2 (2002), 99. 

Increasing reproducibility of available separation techniques and sensitivity and affordability of mass spectrometers, as well as the desire and need to automate the identification process, have caused peptide mass fingerprinting and MS/MS sequencing to gain importance and to become the method of choice for many proteomics laboratories. Several tools are available to assist users in the interpretation of mass spectrometry data. Peptldent (http //www.expasy.org/tools/peptident.html) on the ExPASy server follows the concept of the other tools from the ExPASy proteomics suite, in that it takes into account annotation available in the SWISS-PROT/TrEMBL database, in particular as post-translational modifications and processing are concerned. The user can paste peptide masses (monoisotopic or average) into the Peptldent form, but peptide mass data can also be uploaded from a file on the user s local computer. Supported file formats are .pkm ... 

Mazurek, M. A., Cass, G. R., and Simoneit, B. R. T. (1989) Interpretation of high resolution gas chromatography and high resolution gas chromatography/mass spectrometry data acquired from atmospheric organic aerosol samples. Aerosol Sci. Technoi, 10, 408-420. 

For oriented polymers, the Uo parameter was observed to be close to the activation energy of the accumulation of free radicals and of new ends of the macromolecules. Both are caused by rupture of macromolecules [9,10]. Therefore, Uo was proposed to be directly related to the rupture of a chemical bond in the macromolecular skeleton. This proposal is confirmed by the numerical coincidence of Uo with the activation energy of thermal destruction, U,a, as evaluated from mass spectrometry data [9]. Nevertheless, this interpretation of Uo cannot explain the other experimental data ... 

In contrast to IR and NMR spectroscopy, the principle of mass spectrometry (MS) is based on decomposition and reactions of organic molecules on theii way from the ion source to the detector. Consequently, structure-MS correlation is basically a matter of relating reactions to the signals in a mass spectrum. The chemical structure information contained in mass spectra is difficult to extract because of the complicated relationships between MS data and chemical structures. The aim of spectra evaluation can be either the identification of a compound or the interpretation of spectral data in order to elucidate the chemical structure [78-80],... 

MS-MS is a term that covers a number of techniques in which two stages of mass spectrometry are used to investigate the relationship between ions found in a mass spectrum. In particular, the product-ion scan is used to derive structural information from a molecular ion generated by a soft ionization technique such as electrospray and, as such, is an alternative to CVF. The advantage of the product-ion scan over CVF is that it allows a specific ion to be selected and its fragmentation to be studied in isolation, while CVF bring about the fragmentation of all species in the ion source and this may hinder interpretation of the data obtained. 

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. 

Scientists need to classify and organize complex data, such as that yielded by medical tests or analysis via GC-MS (gas chromatography-mass spectrometry). The data may be multifaceted and difficult to interpret, as different tests may conflict or yield inconclusive results. Growing cell structures may be used to assess medical data for example, such as that obtained from patient biopsies, and determine whether the test results are consistent with a diagnosis of breast cancer.1... 

J. T. Watson and O. D. Sparkman, Introduction to Mass Spectrometry Instrumentation, Applications, and Strategies for Data Interpretation, 4th Edition, Chichester, Wiley, 2007. 

Each of the major techniques of molecular spectrometry, including mass spectrometry, will now be examined in more detail. Exercises in the interpretation of spectral data in relation to the identification and structural analysis of organic compounds are given at the end of the chapter. 

PMR spectrometry is an extremely useful technique for the identification and structural analysis of organic compounds in solution, especially when used in conjunction with infrared, ultraviolet, visible and mass spectrometry. Interpretation of PMR spectra is accomplished by comparison with reference spectra and reference to chemical shift tables. In contrast to infrared spectra, it is usually possible to identify all the peaks in a PMR spectrum, although the complete identification of an unknown compound is often not possible without other data. Some examples of PMR spectra are discussed below. 

Figure 2.2 shows the total ion current trace and a number of appropriate mass chromatograms obtained from the pyrolysis gas chromatography-mass spectrometry analysis of the polluted soil sample. The upper trace represents a part of the total ion current magnified eight times. The peak numbers correspond with the numbers mentioned in Table 2.1 and refer to the identified compounds. The identification was based on manual comparison of mass spectra and relative gas chromatographic retention times with literature data [34, 35] and with data of standards available. In some cases unknown compounds were tentatively identified on the basis of a priori interpretation of their mass spectra (labelled tentative in Table 2.1). 

The main dissociation occurs at a temperature of 650 °C in high vacuum. For such substances which show dissociation, special equations have been derived by Stranski and Hirschwald69. Therefore it is very important in such vapor pressure measurements to control the process by simultaneous mass spectrometry in order to avoid wrong interpretation of the data obtained. 

McGovern et al.26 analyzed the expression of heterologous proteins in E. coli via pyrolysis mass spectrometry and FT-IR. The application was to a2-interferon production. To analyze the data, artificial neural networks (ANN) and PLS were utilized. Because cell pastes contain more mass than the supernatant, these were used for quantitative analyses. Both the MS and IR data were difficult to interpret, but the chemometrics used allowed researchers to gain some knowledge of the process. The authors show graphics indicating the ability to follow production via either technique. 

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