Mapping Chemical Space:
MS-ne : A Simila i y
Ne wo k App oach
Guillaume Ma i
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
DEREPLICATION APPROACH IN LCMS
De eplica ion
Le el 5
Le el 4
Le el 3
Expe imen al
MS/MS da a ma ch
Iden i ied
Anno a ed
In silico
based ma ch
Spec al
analog
S anda d based
spec al da a
Le el 2
Le el
1
Spec al
signa u e
Hypo hesis
5
10
60
15
10 mos o anno a ion
le e age on in silico
based ma ching
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
LANDSCAPE OF BIOCHEMICAL DATABASE
CMNPD
Mass spec al lib a y
~150K
MSnLIB
-SNE
(Rdki inge p in )
Biochemical ca alogs
>700K
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
CHEMICAL SPACE COVERAGE OF MASS SPECTRAL
LIBRARIES
Ca bohyd a es
Amino acids
Alkaloids
Fa y acids Polyke ides
Te penoids
Shikima es
Spec al lib a y
Huge gaps illed by in silico based anno a ion
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
IN SILICO BASED ANNOTATION
5
10
60
15
10
MSFinde
Hyd ogen ea angemen
ules
F agmen a ion ee
MS/MS Can we us
anno a ion sco ing
sys em ?
Anno a ion e- anking
acco ding o ea u e
ne wo k?
Rank
1s
100
Rank
1s
100
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
FEATURE NETWORK ?
ESI-
ESI+
Co ela ion ( ea u e a ea/heigh )
Tanimo o simila i y
Me abolic ne wo k
Mass Spec al simila i y
(Molecula ne wo king)
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
CHEMICAL PROFILING OF CANNABIS FLOWER BY
LC-MS
ESI-
ESI+ S. Du hen
V. Soa es
M. Alignan
R. Valen in
CBD
THC Does CBD/THC a io impac he whole me abolome ?
à
LC-MS p o iling o h ee cul i a s
àRP g adien o 20 minu es
àMS/MS o 4 mos in ense ions/scan
àBlk/QC e e y 3 injec ions
-THC+++
-THC/CBD
-CBD+++ 6 x 3 biphasic ex ac ion
Type I
Type II
Type III
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
MS-NET WORKFLOW:
1) DATA INPUT
ESI-
ESI+
1100 m/z x RT
1400 m/z x RT
Pu a i e chemical space
Cannabis
Cannabaceae
cannabinoids
1s
100
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
MS-NET WORKFLOW:
2) DATA FILTERING
D. cons ain MSS ne wo k
Cosine sco e > 0.7
Del a RT
be ween ow nodes
XLogP il e
Mass Spec al Simila i y ne wo k
Me Ex+
Me aboHUB Webina - 14 h No embe 2025 - G. Ma i
THANK YOU!!
Thank You!!
S. Du hen
V. Soa es
M. Alignan
R. Valen in
MS-Ne issue bi hday!!
