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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

9

th

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 Rogachev

1

, Nir Shahaf

1

, Sagit Meir

1

, Sergey Malitsky

1

, Uwe

Heinig

1

, Maor Battat

1

, Hilary Wyner

1

, Ron Wehrens

2

and

Asaph

Aharoni

1

1

Weizmann Institute of Science, Israel

2

Biometris, Netherlands

U

nambiguous 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.

[email protected]

Ilana Rogachev et al., Biochem Mol biol J, 3:2

DOI: 10.21767/2471-8084-C1-002