Classifying Petroleum Samples with Waters SYNAPT HDMS and Omics LLC PetroOrg Petroleomics Software Combines the value of Ion Mobility Mass Spectrometry (IM-MS) and accurate mass information with petroleomics data processing to easily characterize petroleum chemical composition. http://www.waters.com/waters/en_US/Petroleomics-Analysis-Solution/nav.htm?cid=134802174&bcid=134528340

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PetroOrg
Software
The first commercially available
petroleomics software to utilise the
ion mobility dimension

2. ©2014 Waters Corporation 2
Ion Mobility Data in DriftScope

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Mobilogram
Typical petroleum
mass spectrum
Ion mobility data
in DriftScope
Mass & ion mobility
detected peaks
Waters DriftScope Ion Mobility Software

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Introducing PetroOrg

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Introduction to PetroOrg

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Introduction to PetroOrg

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Introduction to PetroOrg

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Ion Mobility Data in PetroOrg

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Ion Mobility Data in PetroOrg
The long diagonals
correspond to DBE groups
The short diagonals
correspond to C number groups

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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

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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

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Custom Reporting

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Custom Reporting

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Application Example

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ASAP(+) – Boscan Vacuum Residue
50 oC
250 oC
350 oC
450 oC
550 oC
650 oC

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ASAP(+) – Boscan Vacuum Residue
250 oC
10 20 30 50 60
DriftTime
160
0
120
DBE
40
Carbon Number
HC
80
40

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ASAP(+) – Boscan Vacuum Residue
10 20 30 40 50 60
HC
Carbon Number
DriftTime
160
80
40
0
120
DBE
350 oC

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ASAP(+) – Boscan Vacuum Residue
10 20 30 40 50 60
HC
Carbon Number
DriftTime
160
80
40
0
120
DBE
450 oC

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ASAP(+) – Boscan Vacuum Residue
10 20 30 40 50 60
HC
Carbon Number
DriftTime
160
80
40
0
120
DBE
550 oC

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ASAP(+) – Boscan Vacuum Residue
160
80
40
0
120
DriftTime
10 20 30 40 50 60
HC
Carbon NumberDBE
650 oC

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ASAP(+) – Boscan Vacuum Residue
40
20
10
0
30
DBE
10 20 30 40 50 60
HC
Carbon NumberRelative Abundance (% Total)
Possible result
of fragmentation
Alkylated
parent ions
250 oC

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Relative Abundance (% Total)
ASAP(+) – Boscan Vacuum Residue
350 oC
Possible result
of fragmentation
Alkylated
parent ions
40
20
10
0
30
DBE
10 20 30 40 50 60
Carbon Number
HC

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ASAP(+) – Boscan Vacuum Residue
Relative Abundance (% Total)
450 oC
Possible result
of fragmentation
Alkylated
parent ions
40
20
10
0
30
DBE
10 20 30 40 50 60
HC
Carbon Number

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ASAP(+) – Boscan Vacuum Residue
Relative Abundance (% Total)
550 oC
Possible result
of fragmentation
Alkylated
parent ions
40
20
10
0
30
DBE
10 20 30 40 50 60
HC
Carbon Number

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ASAP(+) – Boscan Vacuum Residue
Relative Abundance (% Total)
650 oC
Possible result
of fragmentation
Alkylated
parent ions
40
20
10
0
30
DBE
10 20 30 40 50 60
HC
Carbon Number

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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 35 455

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Summary & Conclusions

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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 toolsPowerful, industry-specific information from
Waters’ ion mobility data

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

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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