Kendrick-Analogous Network Visualisation of Ion Cyclotron Resonance Fourier Transform Mass Spectra: Improved Options for the Assignment of Elemental Compositions and the Classification of Organic Molecular Complexity

Tziotis, Dimitrios; Hertkorn, Norbert; Schmitt‐Kopplin, Philippe

doi:10.1255/ejms.1135

Cited by 182 publications

(203 citation statements)

References 14 publications

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“…25 In a mass difference network, nodes represent m/ z values (metabolite candidates) and edges represent chemical reactions. Netcalc enables network reconstruction by comparing the mass differences of all experimental masses of a mass spectrum to a list of user-defined theoretical mass differences (selected according to atomic units, e.g., C, H, N, O, S, P, or common functional groups, e.g., homologous series of CH 2 , H 2 , or OH (Table S1)).…”

Section: Network Analysismentioning

confidence: 99%

Integrating analytical resolutions in non-targeted wine metabolomics

et al. 2015

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Section: Network Analysismentioning

confidence: 99%

Integrating analytical resolutions in non-targeted wine metabolomics

et al. 2015

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“…To account for the lack of calibration standards in the higher mass ranges and the considerable reduction [38] of resolving power as a function of increasing mass using Fourier transform ion cyclotron resonance (FT-ICR) instruments, Bformula extension^approaches [39][40][41][42][43] have been developed to aid in the assignment of the most likely candidate chemical formulas from the experimental data. Using these approaches, the determination of the formulas of compounds with masses higher than approximately 500Da is based on finding peaks in the spectra differing from the lower peaks by mass differences consistent with those in a pre-established list of functional groups (e.g., gain or loss of CH 2 , H 2 , CO 2 , etc.).…”

Section: Further Considerations and Benefitsmentioning

confidence: 99%

A Novel and Intuitive Method of Displaying and Interacting with Mass Difference Information: Application to Oligonucleotide Drug Impurities

Roussis

2015

J. Am. Soc. Mass Spectrom.

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Abstract.A new method is presented for determining relationships between components in complex analytical systems. The method uses the mass differences between peaks in high resolution electrospray ionization (ESI) mass spectra. It relates peaks that share common mass differences. The method is based on the fundamental assumption that peaks in the spectra having the same exact mass difference are related by the same chemical moiety/substructure. Moreover, the presence (or absence/loss) of the same chemical moiety from a series of molecules may reflect similarities in the mechanisms of formation of each molecule. The determined mass differences in the spectra are used to automatically differentiate the types of components in the samples. Contour plots and summary plots of the summed total ion signal as a function of the mass difference are generated, which form powerful tools for the rapid and automated determination of the components in the samples and for comparisons with other samples. For the first time, in this work a unique profile contour plot has been developed that permits the interactive interrogation of the mass range by mass difference data matrix to obtain valuable information about components that share a common mechanism of formation, and all possible mechanisms of formation linked to a selected precursor molecule. The method can be used as an additional and complementary method to the existing analytical methods to determine relationships between components in complex chemical systems.

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“…Possible elemental formulas were calculated for each peak in batch mode by the FormCalc software tool written in-house and with the NetCalc network approach described previously (Tziotis et al, 2011). Here, we use the mass-mass difference information obtained from the FT-ICR mass spectra and a list of pre-chosen molecular transformations in order to reconstruct three compositional networks corresponding to surface, aerosol, and burst samples, respectively.…”

Section: Ft-icr Mass Spectrometrymentioning

confidence: 99%

“…Recently, own-developed network analysis (Tziotis et al, 2011) has decisively enlarged the coverage of molecular formula assignment from FT-ICR MS spectra. NMR spectroscopy offers isotope-specific and unsurpassed information about short-range atomic order, which is absolutely indispensable for any de novo structural analysis.…”

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confidence: 99%

Dissolved organic matter in sea spray: a transfer study from marine surface water to aerosols

et al. 2012

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Abstract. Atmospheric aerosols impose direct and indirect effects on the climate system, for example, by absorption of radiation in relation to cloud droplets size, on chemical and organic composition and cloud dynamics. The first step in the formation of Organic primary aerosols, i.e. the transfer of dissolved organic matter from the marine surface into the atmosphere, was studied. We present a molecular level description of this phenomenon using the high resolution analytical tools of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) and nuclear magnetic resonance spectroscopy (NMR). Our experiments confirm the chemoselective transfer of natural organic molecules, especially of aliphatic compounds from the surface water into the atmosphere via bubble bursting processes. Transfer from marine surface water to the atmosphere involves a chemical gradient governed by the physicochemical properties of the involved molecules when comparing elemental compositions and differentiating CHO, CHNO, CHOS and CHNOS bearing compounds. Typical chemical fingerprints of compounds enriched in the aerosol phase were CHO and CHOS molecular series, smaller molecules of higher aliphaticity and lower oxygen content, and typical surfactants. A nontargeted metabolomics analysis demonstrated that many of these molecules corresponded to homologous series of oxo-, hydroxy-, methoxy-, branched fatty acids and mono-, diand tricarboxylic acids as well as monoterpenes and sugars. These surface active biomolecules were preferentially transferred from surface water into the atmosphere via bubble bursting processes to form a significant fraction of primary organic aerosols. This way of sea spray production leaves a selective biological signature of the surface water in the corresponding aerosol that may be transported into higher altitudes up to the lower atmosphere, thus contributing to the formation of secondary organic aerosol on a global scale or transported laterally with possible deposition in the context of global biogeocycling.

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Kendrick-Analogous Network Visualisation of Ion Cyclotron Resonance Fourier Transform Mass Spectra: Improved Options for the Assignment of Elemental Compositions and the Classification of Organic Molecular Complexity

Cited by 182 publications

References 14 publications

Integrating analytical resolutions in non-targeted wine metabolomics

Integrating analytical resolutions in non-targeted wine metabolomics

A Novel and Intuitive Method of Displaying and Interacting with Mass Difference Information: Application to Oligonucleotide Drug Impurities

Dissolved organic matter in sea spray: a transfer study from marine surface water to aerosols

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