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Thermo Scientific Poster Note
•
PN64230-MSACL-EN 0814S
T Fi d ox n
Data processing workflow
User ma
ting two
in the me
ToxFinder software provides rapid method set up and intuitive data processing
ass
dd MS2
workflow (Figure 2) The workflow begins with database creation followed by
pole mass
.
simple method set up Samples processing can be followed by immediate report
alphabeti
.
Flags
generation or by data review and then report creation.
t ti
f
Confirma
ra ons o
FIGURE 2 T Fi d d t
i
kfl
applications.
Green: c
. ox n er a a process ng wor ow
software and
Yellow: c
l
Red: co
ues.
t
lt
Create database
ra e resu s.
Identifica
prehensive
PK: Peak
Create MS2 library
Method
IP I t
.
development
: so op
LS: Libra
C d
i
h d
IR: Ion ra
reate ata process ng met o
FR F
sic toxicology
: rag
FIGURE
Import sample list
riendly
compou
types,
output is
Process data
Process data
Create report
Routine
R i
d t
analysis
ev ew a a
Create report
ToxFinder database
s and
The ToxFinder compound database is a spreadsheet-like worksheet allowing
fast and easy data management It can be exported to and imported from a
.
*
fil
Th d b
i f
i
i d f
b h
d
.csv e. e ata ase stores n ormat on requ re or ot compoun
0 x 2 1
identification and acceptance criteria. Figure 3 shows an example of a
.
database for a Q Exactive screening application collecting full scan and AIF
t
C
d id tifi d b d
t
/
t ti
ti
spec ra. ompoun s are en e ase on accura e m z, re en on me,
compound specified fragments in AIF spectra, isotopic pattern and, optionally,
MS2 spectra library search if applicable
%A %B
,
.
i
100 0
0
FIGURE 3. ToxFinder database for Q Exactive screening application
.
collecting full scan and AIF spectra.
80
20
30
70
0
100
0
100
100 0
-
.
100
0
100
0
Figure 6
concent
more columns
an AIF)