PetroOrg - Waters and Omics LLC collaborate to unlock Petroleomics

©2014 Waters Corporation 1

PetroOrg Software

The first commercially available

petroleomics software to utilise the ion mobility dimension


Ion Mobility Data in DriftScope


Mobilogram

Typical petroleum mass spectrum

Ion mobility data in DriftScope

Mass & ion mobility detected peaks

Waters DriftScope Ion Mobility Software


Introducing PetroOrg


Introduction to PetroOrg


Ion Mobility Data in PetroOrg


Ion Mobility Data in PetroOrg

The long diagonals correspond to DBE groups

The short diagonals correspond to C number groups


Generating Industry-Specific Diagrams A fully interactive user interface enables quick and simple

generation of industry-specific diagrams

Classes found

2D or 3D Different plots


Generating Industry-Specific Diagrams

Example of a Carbon Number vs DBE plot for the N1 Class

Example of a Van Krevelen diagram for the N1 Class


Custom Reporting


Application Example


ASAP(+) – Boscan Vacuum Residue

50 oC

250 oC

350 oC

450 oC

550 oC 650 oC



250 oC

10 20 30 50 60

Drif

t Tim

e

160

0

120

DBE

40

Carbon Number

HC

80

40



10 20 30 40 50 60

HC

Carbon Number

Drif

t Tim

e

160

80

40

0

120

DBE

350 oC



10 20 30 40 50 60

HC

Carbon Number

Drif

t Tim

e

160

80

40

0

120

DBE

450 oC



10 20 30 40 50 60

HC

Carbon Number

Drif

t Tim

e

160

80

40

0

120

DBE

550 oC



160

80

40

0

120

Drif

t Tim

e

10 20 30 40 50 60

HC

Carbon Number DBE

650 oC



40

20

10

0

30

DB

E

10 20 30 40 50 60

HC

Carbon Number Relative Abundance (% Total)

Possible result of fragmentation

Alkylated parent ions

250 oC


Relative Abundance (% Total)


350 oC



40

20

10

0

30

DB

E

10 20 30 40 50 60

Carbon Number

HC




450 oC



40

20

10

0

30

DB

E

10 20 30 40 50 60

HC

Carbon Number




550 oC



40

20

10

0

30

DB

E

10 20 30 40 50 60

HC

Carbon Number




650 oC



40

20

10

0

30

DB

E

10 20 30 40 50 60

HC

Carbon Number


In Agreement with the Literature

DBE 10

DBE 17

DBE 23

DBE 26

DBE 9

DBE 15

DBE 21

DBE 25

DBE 12

DBE 18

Carbon Number

HC Class

Double Bond Equivalents vs. C# IRMPD APPI(+) FT-ICR MS.

Total de-alkylation revealing the core structures

DBE 20

DBE 7

DBE 14

Image shown with kind permission from the authors. Ref: Podgorski, D. C., et al., Energy & Fuels, 2013, 27, pp 1268 - 1276

15 25 35 45 5


Summary & Conclusions


PetroOrg Summary

The power of multidimensional separation using ion mobility-mass spectrometry with

Waters’ SYNAPT HDMS

Quickly and simply import Waters’ ion mobility data, and

other data formats

Interactive and versatile reporting tools Powerful, industry-specific information from Waters’ ion mobility data


Petroleomics Solution Web Page www.waters.com > Chemical > Fuel and Energy

www.waters.com/petroleomics

http://www.waters.com/�

http://www.waters.com/petroleomics�


Conclusions

Novel software tools help to visualize, interact with, and process ion mobility-mass spectrometry data for comprehensive, petroleomics-specific data analysis

Ion mobility-mass spectrometry can help to…

— Offer an additional orthogonal dimension of separation

— Deconvolute isomeric species in the ion mobility dimension

— Simplify the analysis of very complex samples

— Map the compositional space of petroleum samples

— Characterise the shapes and/or sizes of materials

PetroOrg - Waters and Omics LLC collaborate to unlock Petroleomics

Science

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