This is a advanced presentation for people working on metabolomics

1. Metabolomics in Chem-bio defence scenario

4. Metabolomics for an analytical chemist…
• Metabolomics = Mixture analysis
• Analysis of aqueous samples
• Urine
• Plasma
• CSF
• Bronchoalveolar lavarge
• Wound secretions
• Analysis of tissue samples
• Analysis of breath condensate, etc
• Mixtures containing small molecules (MW < 1KDa) at various concentrations
• In the presence of proteins (Interferants)

5. INTEGRATED ANALYSIS
OF METABOLITES
RESULTS IN
DETECTION/
DIAGNOSIS
PROGNOSIS
PREDICTION OF
THERAPY RESPONSE
THERAPY TOXICITIES
IMPACT:
• EARLY DETECTION
• APPROPRIATE RESPONSE
• SURVIVABILITY
• BETTER QUALITY OF LIFE

14. Metabolomics : The Omics Universe

17. Targeted vs untargeted metabolomics

28. https://phys.org/news/2020-05-approach-metabolomics-game-changer.html

31. Fingerprint for the identification of metabolites
Conformation(s)
Molecular conformation can be derived
from the NMR experiments. For
Macromolecules they are generally
calculated by making use of NoE effect.
Atom connectivity
Atom connectivity is derived using one
and multidimensional NMR experiments
Molecular formula
This information can be derived from elemental
analysis as well as HRMS
Accurate molecular weight
Determined by HRMS
Provides information about chemical composition and
molecular formula
Elemental composition
Derived from elemental analysis of HRMS
Functional groups
Determined using IR spectroscopy

32. Can analyse non volatile ionizable polar analytes viz.
amino acids, carbohydrates, etc
LC-MS

33. Can analyse volatile analytes viz. esters, alcohols, etc or
the volatile derivatives of non-volatile analytes
GC-MS

34. NMR
Can analyse all analytes (polar/non-polar/volatile/non-
volatile) at conc. >10 µg/mL present in tissues/body
fluids/condensates

35. SWOT Analysis of NMR spectroscopy over MS based techniques
Strengths Weaknesses
Threats
Opportunities
Non destructive and
quantitative
Volume limited sample
analysis is important for
metabolomics
Precious samples can be
recovered and reanalyzed
Analysis of diverse sample
types can reveal more info.
Long experiment time as compared to MS
based techniques
Less sensitivity as compared to MS based
techniques
Missing analytes at low
concentration
Short lived states cannot be
detected
Multinuclear detection
Minimal sample
preparation
Long lifetime of excited
states
Quantitative analysis
No memory effect and
use of generic internal
standards
Analyte degradation over
prolonged experiments
Nondestructive and non-
invasive analysis
No separation=Signal
overlaps

37. PLANT
METABOLOME

41. A web server for annotation, spectrum prediction and metabolite
identification from tandem mass spectra
An interactive, visual database containing more than 30 000 small
molecule pathways found in humans only.
Web-based tool for meta-analysis of multiple gene-expression
data sets and metabolomics experiments
A platform for metabolomics data analysis via
web-based interface.
Web server for the creation of biologically
accurate machine-readable and interactive
pathway diagrams

46. The role of spectroscopist in
metabolomics
• Development of sample
preparation protocols
• Development of fast, selective
and sensitive experiments
• Data processing and statistical
analysis of raw data
• Interpretation of results
The role of biologist in
metabolomics
• Designing of experiments
• Exposing the subjects
• Drawing the samples at
appropriate time intervals
• Correlation of spectroscopic data
with appropriate biochemical
pathways
• Explaining the theory behind the
observation

48. Prof. Jeremy
Nicholson,
Imperial College,
London, UK
Prof. Daniel
Raftrey, University
of Washington,
Seattle, USA
Prof. David
Wishart,
Edmonton, Canada
Dr. Kazuki Saito,
Yokohama City,
Japan
Many more….
No data is available for the analytes of defence interest….

49. The Idea is...
In the cases where the chemicals or their breakdown products/adducts cannot be detected….
Detect the imprint the chemicals leave on the living system

50. Thank You