Data mass spectrometry

Used in conjunction with infrared, NMR, UV and visible spectral data, mass spectrometry is an extremely valuable aid in the identification and structural analysis of organic compounds, and, independently, as a method of determining relative molecular mass (RMM). The analysis of mixtures can be accomplished by coupling the technique to GC (p. 114). This was formerly done by using sets of simultaneous equations and matrix calculations based on mass spectra of the pure components. It is well suited to gas... 

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. 

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],... 

JICST/JOIS. The Japan Information Center for Science and Technology (fICST) Mass Spectral Database is accessible to users in Japan through the JICST Eactual Database System (fOlS-E). The database uses the NIST/EPA/ MSCD data collection supplemented by spectra from the Mass Spectrometry Society of Japan (84). 

Data on infrared curves for many nitroparaffins and their sodium salts have been reported (10,85—89). References 87, 90 and 91 give uv spectra. Accurate analysis and positive identification of the components of a mixture of several nitroparaffins can be obtained by mass spectrometry (qv) (92). 

Mass Spectrometry. Field desorption mass spectrometry has been used to analy2e PPO (179). Average molecular weight parameters (M and could be determined using either protonated (MH + ) or cation attachment (MNa + ) ions. Good agreement was found between fdms and data supphed by the manufacturer, usually less than 5% difference in all cases up to about 3000 amu. Laser desorption Fourier transform mass spectrometry was used to measure PPG ion and it was claimed that ions up to m/2 9700 (PEG) can be analy2ed by this method (180). 

Multidimensional or hyphenated instmments employ two or more analytical instmmental techniques, either sequentially, or in parallel. Hence, one can have multidimensional separations, eg, hplc/gc, identifications, ms/ms, or separations/identifications, such as gc/ms (see CHROMATOGRAPHY Mass spectrometry). The purpose of interfacing two or more analytical instmments is to increase the analytical information while reducing data acquisition time. For example, in tandem-mass spectrometry (ms/ms) (17,18), the first mass spectrometer appHes soft ionization to separate the mixture of choice into molecular ions the second mass spectrometer obtains the mass spectmm of each ion. 

Tandem mass spectrometry or ms/ms was first introduced in the 1970s and gained rapid acceptance in the analytical community. The technique has been used for stmcture elucidation of unknowns (26) and has the abiUty to provide sensitive and selective analysis of complex mixtures with minimal sample clean-up (27). Developments in the mid-1980s advancing the popularity of ms/ms included the availabiUty of powerhil data systems capable of controlling the ms/ms experiment and the viabiUty of soft ionisation techniques which essentially yield only molecular ion species. 

The melting points, optical rotations, and uv spectral data for selected prostanoids are provided in Table 1. Additional physical properties for the primary PGs have been summarized in the Hterature and the physical methods have been reviewed (47). The molecular conformations of PGE2 and PGA have been determined in the soHd state by x-ray diffraction, and special H and nuclear magnetic resonance (nmr) spectral studies of several PGs have been reported (11,48—53). Mass spectral data have also been compiled (54) (see Mass spectrometry Spectroscopy). 

The mass spectrometer (ms) is a common adjunct to a chromatographic system (see Mass spectrometry). The combination of a gas chromatograph for component separation and a mass spectrometer (gc/ms) for detection and identification of the separated components is a powerful tool, particularly when the data are collected usiag an on-line data-handling system. QuaUtative information inherent ia the separation can be coupled with the identification of stmcture and relatively straightforward quantification of a mixture s components. 

Thorinm-232 is the only non-radiogenic thorium isotope of the U/Th decay series. Thorinm-232 enters the ocean by continental weathering and is mostly in the particulate form. Early measurements of Th were by alpha-spectrometry and required large volume samples ca. 1000 T). Not only did this make sample collection difficult, but the signal-to-noise ratio was often low and uncertain. With the development of a neutron activation analysis " and amass spectrometry method " the quality of the data greatly improved, and the required volume for mass spectrometry was reduced to less than a liter. Surface ocean waters typically have elevated concentrations of dissolved and particulate 17,3 7,62... 

Unlike the stable molecule N2O, the sulfur analogue N2S decomposes above 160 K. In the vapour phase N2S has been detected by high-resolution mass spectrometry. The IR spectrum is dominated by a very strong band at 2040 cm [v(NN)]. The first ionization potential has been determined by photoelectron spectroscopy to be 10.6 eV. " These data indicate that N2S resembles diazomethane, CH2N2, rather than N2O. It decomposes to give N2 and diatomic sulfur, S2, and, hence, elemental sulfur, rather than monoatomic sulfur. Ab initio molecular orbital calculations of bond lengths and bond energies for linear N2S indicate that the resonance structure N =N -S is dominant. 

This technique provides quantitative information about tautomeric equilibria in the gas phase. The results are often complementary to those obtained by mass spectrometry (Section VII,E). In principle, gas-phase proton affinities, as determined by ICR, should provide quantitative data on tautomeric equilibria. The problem is the need to correct the measured values for the model compounds, generally methyl derivatives, by the so-called N-, 0-, or S-methylation effect. Since the difference in stability between tautomers is generally not too large (otherwise determination of the most stable tautomer is trivial) and since the methylation effects are difficult to calculate, the result is that proton affinity measurements allow only semi-quantitative estimates of individual tautomer stabilities. This is a problem similar to but more severe than that encountered in the method using solution basicities (76AHCS1, p. 20). 

Mass spectrometry (MS) is increasingly being combined with reverse phase HPLC or CZE in order to add an additional dimension to the data that a traditional detection system would not provide. A two-dimensional EC-CZE system with mass... 

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