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

Hertkorn, N and Ruecker, C and Meringer, Markus and Gugisch, R and Frommberger, M and Perdue, E M and Witt, M and 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), pp. 1311-1327. ISSN 1618-2642.

Full text not available from this repository.

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

Abstract

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.

Document Type:Article
Title:High-precision frequency measurements: indispensable tools at the core of the molecular-level analysis of complex systems.
Authors:
AuthorsInstitution or Email of Authors
Hertkorn, NUNSPECIFIED
Ruecker, CUNSPECIFIED
Meringer, MarkusUNSPECIFIED
Gugisch, RUNSPECIFIED
Frommberger, MUNSPECIFIED
Perdue, E MUNSPECIFIED
Witt, MUNSPECIFIED
Schmitt-Kopplin, PUNSPECIFIED
Date:2007
Journal or Publication Title:Analytical and Bioanalytical Chemistry
Refereed publication:Yes
In Open Access:Yes
In ISI Web of Science:Yes
Volume:389
Page Range:pp. 1311-1327
ISSN:1618-2642
Status:Published
Keywords:NMR, FT mass spectrometry, Compositional space, Separation, Intrinsic averaging, Isomers, Resolution, Complexity, Complex systems
HGF - Research field:other
HGF - Program:other
HGF - Program Themes:other
DLR - Research area:no assignement
DLR - Program:no assignment
DLR - Research theme (Project):other
Location: other
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Dr.rer.nat. Markus Meringer
Deposited On:07 Jul 2009 10:31
Last Modified:07 Feb 2013 11:34

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