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Transcript 
Shedding light on complex
mass spectrometry proteomics
processes through advanced
data mining
Wout Bittremieux
Molecular biology
Wout Bittremieux – Faculty of Science Research Day 2017
2
Proteins
Wout Bittremieux – Faculty of Science Research Day 2017
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A protein sequence
N
H2N
O
N
N
R2
O
H
N
N
R4
O
H
R7
O
H
R5
O
H
R3
O
H
R1
O
N
R6
OH
H
Methionine
Glycine
Alanine
Serine
Tyrosine
Leucine
Arginine
Met
Gly
Ala
Ser
Tyr
Leu
Arg
M
G
A
S
Y
L
R
MGASYL
R Bittremieux – Faculty of Science Research Day 2017
Wout
4
Mass spectrum identification
SLEDLDKEMADYFEK
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Quality control
Wout Bittremieux – Faculty of Science Research Day 2017
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Quality control
Target: peppermint icicles
Result: peppermint … euh ... erm
Wout Bittremieux – Faculty of Science Research Day 2017
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Do you already use quality control tools?
Yes
No
Wout Bittremieux – Faculty of Science Research Day 2017
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How important is quality control for … ?
Wout Bittremieux – Faculty of Science Research Day 2017
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Quality control metrics
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Outlier detection
Outlier detection
Wout Bittremieux – Faculty of Science Research Day 2017
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Outlier detection
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Spectrum
identification
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Spectral library searching
??
?
peptid
e
peptid
e
peptid
e
peptid
e
peptid
e
peptid
e
peptid
e
peptid
e
peptid
e
Wout Bittremieux – Faculty of Science Research Day 2017
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ANN spectral library search
• Retrieve candidates in logarithmic time
• Does not depend on precursor mass
• Tunable precision-performance trade-off
Wout Bittremieux – Faculty of Science Research Day 2017
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ANN spectral library search
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Conclusions
• Mass spectrometry data is highly
complex
• Advanced data mining techniques to
uncover novel biological knowledge
• Many more opportunities!
Wout Bittremieux – Faculty of Science Research Day 2017
29
Acknowledgments
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