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Biochem Mol biol J
ISSN: 2471-8084
Volume 3, Issue 2
Metabolomics Conference 2017
August 29-30, 2017 Prague, Czech Republic
9th International Conference and Exhibition on
Metabolomics and Systems Biology
Notes:
Page 20
Comprehensive LC-MS reference library:
Construction strategy and application in
metabolic profiling and metabolomics
Ilana Rogachev1, Nir Shahaf1, Sagit Meir1, Sergey Malitsky1, Uwe
Heinig1, Maor Battat1, Hilary Wyner1, Ron Wehrens2 and Asaph
Aharoni1
1Weizmann Institute of Science, Israel
2Biometris, Netherlands
Unambiguous metabolite identification is an essential
but yet unresolved problem in mass spectrometry-
based (MS) metabolomics assays. It is particularly critical
in studies of rich metabolic matrices such as those present
in plant extracts. Generating a comprehensive mass
spectra library from highly pure reference compounds
isolated from an extensive repertoire of plant species is
currently the most reliable strategy for advance in MS
based identification of natural products. To address the
issue of generating large MS libraries in a high-throughput
manner, two computational pipelines were developed: one
allows an automated construction of a reference library
from LC-MS injections of authentic chemical standards
and the other, termed ‘MatchWeiz’, allows for an efficient
and accurate matching of high resolution experimental
LC-MS data to the reference library data. We applied
the presented methods by injecting a comprehensive
collection of several thousands of plant secondary
(specialized) metabolites using a UPLC-qTOF MS in the
MSE mode in order to generate a large and structurally
diverse MS spectra library, termed ‘WEIZMASS’. In this
presentation, I will demonstrate the experimental methods
used for the rapid generation of the WEIZMASS library:
the main considerations during sample preparation and
the choice of instrumentation parameters for the rapid
construction of such a large MS reference library. I will
highlight the building blocks of the software pipelines
used and, present the chemical rationale behind the
computational algorithms. Finally, I will demonstrate the
application of the WEIZMASS library for identification of
secondary metabolites in different plant extracts.
Biography
Ilana Rogachev is a trained Analytical Chemist, an expert in Metabolomics,
specializing in the analysis of natural products using LC-MS and GC-MS
instruments. Her knowledge in the analysis of complex plant extracts and in
structural identification of natural products formed the basis of the chosen
experimental methods and the analytical rationale behind the computational
algorithms used to create the WEIZMASS library.
Ilana Rogachev et al., Biochem Mol biol J, 3:2
DOI: 10.21767/2471-8084-C1-002