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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
Overview
Data process
f
Purpose:
To evaluate new data processing so tware supporting two
ToxFinder s
forensic screening applications on an ultra high resolution mass
workflow (Fig
spectrometer and one screening application on triple quadrupole mass
simple metho
t
t
spec rome er.
generation or
M th d
U i
l
ik d ith ifi d
t ti
f
e o s:
r ne samp es were sp e w spec e concen ra ons o
FIGURE 2
300 analytes in groups of 50 and analyzed using screening applications.
.
Data were processed with Thermo Scientific™ ToxFinder™ software and
l
t d f
f
l t
d i
tit ti
l
eva ua e or presence o ana y es an sem -quan a ve va ues.
R lt
All t t d
i
kfl
t
d 100% t
lt
esu s:
es e screen ng wor ows re urne
accura e resu s.
Software was easy to use. Data review window provided comprehensive
information and at the same time allowed for fast data review.
I t d ti
n ro uc on
Targeted screening applications are commonly used in forensic toxicology
laboratories Screening applications utilize all kinds of mass
.
spectrometers, each with advantages and limitations. User friendly
software that fully utilizes screening data across instrument types,
simplifies data interpretation and provides user specific data output is
critical component.
M th d e o s
Sample preparation
ToxFinder
Urine samples were spiked with mixture of internal standards and
diluted 30 fold with water
The ToxFind
.
fast and eas
Liquid chromatography
*
fil
T
.csv e.
•Column: Thermo Scientific™ Hypersil™ GOLD PFP 5 µm 50 x 2 1
identificatio
, .
database fo
mm
t
C
M bil
h
spec ra. o
• o e p ase:
compound s
A 10 mM NH4Ac in DI ater
MS2 spectr
• :
w
Step Start
Time
Flow
%A %B
B: 10 mM NH4Ac in MeOH
(min)
(s)
(mL/mi
n)
•
1
0 00
30
0 5
100 0
0
FIGURE 3. T
LC Gradient
.
.
.
collecting f
•
2
0.5
30
0.5
80
20
3
1.0
180
0.5
30
70
4
3
120
0.5
0
100
5
5
6
1 0
0
100
.
6
5 01
114
1
100 0
.
-
.
7
7 0
6
1
100
0
.
8
7.01
54
1
100
0
Mass Spectrometry
more colum
Method #1 o Thermo Scientific™ Q Exactive™ MS (Full Scan AIF)
n