petroorg - waters and omics llc collaborate to unlock petroleomics
TRANSCRIPT
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©2014 Waters Corporation 1
PetroOrg Software
The first commercially available
petroleomics software to utilise the ion mobility dimension
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©2014 Waters Corporation 2
Ion Mobility Data in DriftScope
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©2014 Waters Corporation 3
Mobilogram
Typical petroleum mass spectrum
Ion mobility data in DriftScope
Mass & ion mobility detected peaks
Waters DriftScope Ion Mobility Software
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©2014 Waters Corporation 4
Introducing PetroOrg
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©2014 Waters Corporation 5
Introduction to PetroOrg
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©2014 Waters Corporation 6
Introduction to PetroOrg
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©2014 Waters Corporation 7
Introduction to PetroOrg
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©2014 Waters Corporation 8
Ion Mobility Data in PetroOrg
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©2014 Waters Corporation 9
Ion Mobility Data in PetroOrg
The long diagonals correspond to DBE groups
The short diagonals correspond to C number groups
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©2014 Waters Corporation 10
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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©2014 Waters Corporation 11
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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©2014 Waters Corporation 12
Custom Reporting
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©2014 Waters Corporation 13
Custom Reporting
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©2014 Waters Corporation 14
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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©2014 Waters Corporation 16
ASAP(+) – Boscan Vacuum Residue
250 oC
10 20 30 50 60
Drif
t Tim
e
160
0
120
DBE
40
Carbon Number
HC
80
40
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©2014 Waters Corporation 17
ASAP(+) – Boscan Vacuum Residue
10 20 30 40 50 60
HC
Carbon Number
Drif
t Tim
e
160
80
40
0
120
DBE
350 oC
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©2014 Waters Corporation 18
ASAP(+) – Boscan Vacuum Residue
10 20 30 40 50 60
HC
Carbon Number
Drif
t Tim
e
160
80
40
0
120
DBE
450 oC
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©2014 Waters Corporation 19
ASAP(+) – Boscan Vacuum Residue
10 20 30 40 50 60
HC
Carbon Number
Drif
t Tim
e
160
80
40
0
120
DBE
550 oC
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©2014 Waters Corporation 20
ASAP(+) – Boscan Vacuum Residue
160
80
40
0
120
Drif
t Tim
e
10 20 30 40 50 60
HC
Carbon Number DBE
650 oC
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©2014 Waters Corporation 21
ASAP(+) – Boscan Vacuum Residue
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
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©2014 Waters Corporation 22
Relative Abundance (% Total)
ASAP(+) – Boscan Vacuum Residue
350 oC
Possible result of fragmentation
Alkylated parent ions
40
20
10
0
30
DB
E
10 20 30 40 50 60
Carbon Number
HC
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©2014 Waters Corporation 23
ASAP(+) – Boscan Vacuum Residue
Relative Abundance (% Total)
450 oC
Possible result of fragmentation
Alkylated parent ions
40
20
10
0
30
DB
E
10 20 30 40 50 60
HC
Carbon Number
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©2014 Waters Corporation 24
ASAP(+) – Boscan Vacuum Residue
Relative Abundance (% Total)
550 oC
Possible result of fragmentation
Alkylated parent ions
40
20
10
0
30
DB
E
10 20 30 40 50 60
HC
Carbon Number
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©2014 Waters Corporation 25
ASAP(+) – Boscan Vacuum Residue
Relative Abundance (% Total)
650 oC
Possible result of fragmentation
Alkylated parent ions
40
20
10
0
30
DB
E
10 20 30 40 50 60
HC
Carbon Number
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©2014 Waters Corporation 26
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
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©2014 Waters Corporation 27
Summary & Conclusions
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©2014 Waters Corporation 28
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
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©2014 Waters Corporation 29
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