Environmental Metabolomics: An integrated Bio-Geo analysis

Transcription

1 Environmental Metabolomics: An integrated Bio-Geo analysis Schmitt-Kopplin, Ph., Hertkorn, N., Harir, M., Kanawati, B., Gebefugi, I., Lucio, M. et al. BioGeoChemistry and Analytics, Neuherberg/Munich, Germany Natural Organic Matter Research - From Source to Tap and Beyond, July 2011, Irvine, USA

2 BioGeoChemistry and Analytics, Neuherberg/Munich, Germany

3 Recent advances in the ability to characterize NOM hold promise of aiding the scientific community in reaching the next level in a fundamental understanding the importance of NOM quality in environmental engineering and aquatic sciences efom NOM HS/HS/FA/HMA OM POM DOM

4 BioGeoChemistry and Analytics

5 BioGeoChemistry and Analytics Carbon speciation as natural organic matter (NOM) in natural systems with specific abiotic and biological signatures Land Biota 570 GtC IPCC Fourth Assessment Report Climate Change 2007: The Physical Science Basis, Fig. 7.3 Biology much more understood!! Integration of organic geochemistry with biology to understand global cycles and global change

6 Natural organic matter (NOM) Bio: molecular aspects of life Geo: highly processed mixtures Chem: abiotic chemical formation and alteration Description on a molecular level Interfaces & transfer

7 Strong link to Analytical Chemistry from NOM to MetaboNOM Metabolome Definition: The quantitative analysis or description of all low molecular weight metabolites in specified cellular, tissue or biofluid compartments. (Metabolomics: Numbers, chemical classes/structures, J. Nicholson, Imperial College, London, UK concentrations ranges, 1000KDa) Using the Metabolomics tools: MOLECULAR INVENTORY Chemical library Ecosystem services and resources

8 BioGeoChemistry and Analytics

9 Chemical Space get in touch with complexity the resolution Graal to describe diversity in living / non-living systems NOM get a feeling of the ICR-FT/MS technology The ocean as glas of champagne transfer at interfaces

10 Chemical space Reductionistic versus Holistic targeted versus non-targeted

11 Combining technologies... Chemical Space IMS ionization

12 CExICR-FT/MS LCxLCxMS² UPLCxMAXIS-QTOF/MS²xCryo 800MHz 2D-NMR

13 Intens. x m/z -MS Analytical approaches for NOM Elements / Small Molecules Complex Sample Sample Preparation Molecular Analysis Data Post-Analysis Desalting/Concentration SPE, µspe (MEPS), Piezzo/Nanodosage Monoliths Nanoparticles Foaming/Bursting Mixtures Targeted / Non-targeted Statistics/Bioinformatics Separation (LC/UPLC, CE, GC) Web-based interfaces Spectroscopy (UV, IR, NMR) Databases Spectrometry (IT, QTOF, ICR) Allignements, normalizations (Ionization selectivity: ICP, ESI, Classical statistics APPI, APLI, SDLI, cesili) Cluster, PCA, PLS-DA / SIMCA Annotation Bioinformatics, Databases Data driven ΔMetabonomics, Systems Biology

14 Intens. x Intens. x Intens. x Intens. x m/z -MS m/z -MS m/z MS 0 -MS m/z BIO: Non-targeted metabolome platform Urine / Plasma Feaces / EBC / CSF Sample collection UPLC/MS² C18, HÍLIC, ph, t, ESI(-)/(+) (low res. MS) DryLab Sample preparation SPE (WAX, MCX, WCX, MAX, HLB, HILIC), PPE ICR-FT/MS Profiler UPLC/MS² Blancs, int. Std (ultrahigh res. MS) BIOMARKER DISCOVERY Flow injection maps / metabotypes

15 The technology 5 µm i.d. 12 Tesla Solarix

16 Sulfonolipids; Salinibacter ruber sp. Thousands of Signals to handle!!! Saline Systems, 2008

17 Chemical Space get in touch with complexity the resolution Graal to describe diversity in living / non-living systems NOM get a feeling of the ICR-FT/MS technology The ocean as glas of champagne transfer at interfaces

18 ORGANIC AEROSOLS Source assignements Prof. E. Dabek-Zlotorzynska Mahmoud M. Yassine

19 Infusion ICR-FT/MS Intens. x Biomass burning event Quartz filter extracted with water C18-SPE MetOH ellution m/z

20 Infusion ICR-FT/MS Intens. x Biomass burning event m/z

21 Infusion ICR-FT/MS Intens. x m/z

22 Infusion ICR-FT/MS Intens. x m/z Biomass burning event m/z

23 Intens. x C 17 H 15 O SRDOM_100ppm_ d: -MS CH 4 -O C 18 H 19 O 11 Suvanee River NOM 0.75 C 16 H 11 O C 19 H 23 O C 20 H 27 O C 21 H 31 O x C 19 H 23 O 10 C 20 H 27 O 9 C 21 H 31 O 8 C 25 H 48 O 4 C 26 H 52 O 3 4_ber063006_ d: -MS Biomass burning event C 18 H 19 O C 22 H 35 O C 23 H 39 O 6 C 24 H 43 O 5 C 17 H 15 O C 25 H 48 O C 26 H 52 O m/z

24 Intens. x10 9 C 17 H 15 O 12 SRDOM_100ppm_ d: -MS C 16 H 11 O CH 4 -O +CH4 -O C 18 H 19 O C 19 H 23 O Suvanee River NOM C 20 H 27 O x C 15 H 7 O 14 C 20 H 11 O 10 C 21 H 15 O C 19 H 7 O 11 C 21 H 31 O C22 H19 O C 23 H 23 O 7 C H O C 20 H 27 O 9 C 19 H 23 O C H O 8 C 25 H 31 O 5 C 25 H 48 O 4 C 26 H 52 O 3 4_ber063006_ d: -MS Biomass burning event C 18 H 19 O C 22 H 35 O C 20 H 11 O C 17 H 15 O 12 C C 21 H 15 O 22 H 19 O 8 9 C23 H 23 O C 23 H 39 O 6 C 24 H 43 O 5 C 24 H 27 O 6 C 25 H 31 O 5 C 26 H 35 O C 25 H 48 O C 26 H 52 O m/z

25 Intens. x10 9 SRDOM_100ppm_ d: -MS x _ber063006_ d: -MS 0.8 First S-series C 15 H 23 O 11 S C 16 H 27 O 10 S Biomass burning event C 17 H 31 O 9 S C 18 H 35 O 8 S 0.4 C 14 H 19 O 12 S C 19 H 39 O 7 S m/z

26 Intens. x10 9 SRDOM_100ppm_ d: -MS x _ber063006_ d: -MS Second S-series C 17 H 15 O 10 S C 18 H 19 O 9 S C 19 H 23 O 8 S C 20 H 27 O 7 S C 21 H 31 O 6 S C 22 H 34 O 5 S m/z

27 m/z 411 -SO 3 -SO 3 Anal.Chem. 2010

28 Anal.Chem. 2010

29 (a) K-Puszta Biomass burning 2005 CHO CHOS CHNO CHNOS (b) Wheat straw burning Anal.Chem. 2010

30 Needs of resolution Needs of mass accuracy I II III (a) (a) (a) (b) (b) (b) (c) (c) (c) (d) (d) (d) for complex mixtures! Anal.Chem. 2010

31 Chemical Space get in touch with complexity the resolution Graal to describe diversity in living / non-living systems NOM get a feeling of the ICR-FT/MS technology The ocean as glas of champagne transfer at interfaces

32

33

34 Prof. Liger-Belair / Univ. Reims The physics of Bubbles! What about the Chemistry?

35 Bubble bursts for champagne flavour secret (Nature Blog) Flavor and Aroma Rise in Champagne Bubbles (NewYork Times) PNAS, 28.Sept. 2009

36 PNAS, 28.Sept. 2009

37 Champagne vankrevelen Diagrams H/C=f(OC) and H/C=f(m/z) CHO CHOS CHNO CHNOS Concentration in burst PNAS, 28.Sept. 2009

38 Aerosols: Night and day samples (40 to 60 liter/filter) Water: Each Station: SPE C18 surface water (0.5l) SPE C18 surface water burst (0.03l) SPE C18 200m (0.5l) Each deep Station: SPEC18 deep (0.5l) Profile (PPL) 5m, 10m, 15m, 20m, 25m, 30m, Fmax 35m (5l) ** **** *** * ***** **

39 Water biology Water management Water has many aspects always linked to Life & NOM Water/life on Earth Water reservoirs Water nutrition & health Water art Water pollution Water quality

40 Natural Organic Matter Research - From Source to Tap and Beyond, July 2011, Irvine, USA

41 Welcome to Bavaria s water & beer activities