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Evaluating New ToxFinder Data Processing Software in Targeted Screening Applications Implemented on Orbitrap Ultra High Resolution Mass Spectrometers and
Triple Quadrupole Mass Spectrometer
ToxFinder database
nd
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
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
,
.
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.
concentra
more columns
AIF)
oth
e,
l
more co umns
Reporting
Designed r
Export of d
e
ToxFinder MS2 spectra library
FIGURE 7
MS2
e,
ToxFinder uses NIST application to store MS2 spectra
ToxFinder
.
summary
ToxFinder Method Editor
Method editor is screening application specific and consists of 3 pages :
S
f
f
1. Method ettings to speci y compound identi ication parameters
2 Peak Detection to specify peak detection parameters
.
3 Reports to select reports
.
ToxFinder processing method provides semi quantitative results which can be
pole mass
-
l l t d b d ith
i
l
i t lib t
i
l t /i t
l
ca cu a e ase e er on a s ng e po n ca ra or us ng ana y e n erna
standard peaks ratio (area or height) or on internal standard amount in the
al
sample An example of the method editor for Full Scan Data Dependent
.
–
kfl
i
h i Fi
4 I thi
th d
d id tifi d b
wor ow s s own n gure . n s me o compoun s are en e ase on
time and ion
exact m/z, relative retention time, MS2 spectra and isotopic pattern. Semi-
Conclu
quantitative calculations will be performed using quantification coefficient
l l t d b d
l t
k /i t
l t d d k
f k
T Fi d
ca cu a e ase on ana y e pea area n erna s an ar pea area or nown
ox n er s
concentration. ToxFinder software provides the tool for automated