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High-precision frequency measurements: indispensable tools at the core of the molecular-level analysis of complex systems.

Hertkorn, N und Ruecker, C und Meringer, Markus und Gugisch, R und Frommberger, M und Perdue, E M und Witt, M und Schmitt-Kopplin, P (2007) High-precision frequency measurements: indispensable tools at the core of the molecular-level analysis of complex systems. Analytical and Bioanalytical Chemistry, 389 (5), Seiten 1311-1327. ISSN 1618-2642.

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Offizielle URL: http://www.springerlink.com/content/k8771754175p510w

Kurzfassung

This perspective article provides an assessment of the state-of-the-art in the molecular-resolution analysis of complex organic materials. These materials can be divided into biomolecules in complex mixtures (which are amenable to successful separation into unambiguously defined molecular fractions) and complex nonrepetitive materials (which cannot be purified in the conventional sense because they are even more intricate). Molecular-level analyses of these complex systems critically depend on the integrated use of high-performance separation, high-resolution organic structural spectroscopy and mathematical data treatment. At present, only high-precision frequency-derived data exhibit sufficient resolution to overcome the otherwise common and detrimental effects of intrinsic averaging, which deteriorate spectral resolution to the degree of bulk-level rather than molecular-resolution analysis. High-precision frequency measurements are integral to the two most influential organic structural spectroscopic methods for the investigation of complex materials-NMR spectroscopy (which provides unsurpassed detail on close-range molecular order) and FTICR mass spectrometry (which provides unrivalled resolution)-and they can be translated into isotope-specific molecular-resolution data of unprecedented significance and richness. The quality of this standalone de novo molecular-level resolution data is of unparalleled mechanistic relevance and is sufficient to fundamentally advance our understanding of the structures and functions of complex biomolecular mixtures and nonrepetitive complex materials, such as natural organic matter (NOM), aerosols, and soil, plant and microbial extracts, all of which are currently poorly amenable to meaningful target analysis. The discrete analytical volumetric pixel space that is presently available to describe complex systems (defined by NMR, FT mass spectrometry and separation technologies) is in the range of 10(8-14) voxels, and is therefore capable of providing the necessary detail for a meaningful molecular-level analysis of very complex mixtures. Nonrepetitive complex materials exhibit mass spectral signatures in which the signal intensity often follows the number of chemically feasible isomers. This suggests that even the most strongly resolved FTICR mass spectra of complex materials represent simplified (e.g. isomer-filtered) projections of structural space.

Dokumentart:Zeitschriftenbeitrag
Titel:High-precision frequency measurements: indispensable tools at the core of the molecular-level analysis of complex systems.
Autoren:
AutorenInstitution oder E-Mail-Adresse der Autoren
Hertkorn, NNICHT SPEZIFIZIERT
Ruecker, CNICHT SPEZIFIZIERT
Meringer, MarkusNICHT SPEZIFIZIERT
Gugisch, RNICHT SPEZIFIZIERT
Frommberger, MNICHT SPEZIFIZIERT
Perdue, E MNICHT SPEZIFIZIERT
Witt, MNICHT SPEZIFIZIERT
Schmitt-Kopplin, PNICHT SPEZIFIZIERT
Datum:2007
Erschienen in:Analytical and Bioanalytical Chemistry
Referierte Publikation:Ja
In Open Access:Ja
In ISI Web of Science:Ja
Band:389
Seitenbereich:Seiten 1311-1327
ISSN:1618-2642
Status:veröffentlicht
Stichwörter:NMR, FT mass spectrometry, Compositional space, Separation, Intrinsic averaging, Isomers, Resolution, Complexity, Complex systems
HGF - Forschungsbereich:keine Zuordnung
HGF - Programm:keine Zuordnung
HGF - Programmthema:keine Zuordnung
DLR - Schwerpunkt:keine Zuordnung
DLR - Forschungsgebiet:keine Zuordnung
DLR - Teilgebiet (Projekt, Vorhaben):anderes
Standort: andere
Institute & Einrichtungen:Institut für Methodik der Fernerkundung > Atmosphärenprozessoren
Hinterlegt von: Dr.rer.nat. Markus Meringer
Hinterlegt am:07 Jul 2009 10:31
Letzte Änderung:07 Feb 2013 11:34

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