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Sample #
Compounds identified
Compounds identified
using ToxSpec Analyzer
using REMEDi HS
1
Acetaminophen
Not detected
Nortriptyline
Not detected
Amitriptyline
Amitriptyline
Oxazepam
Not detected
2
Nordiazepam
Nordiazepam
Alprazolam
Not detected
Cyamemazine
Cyamemazine
3
Acetaminophen
Not detected
Nordiazepam
Nordiazepam
Venlafaxine
Venlafaxine
Oxazepam
Oxazepam
Alprazolam
Not detected
4
Nordiazepam
Not detected
Diazepam
Diazepam
Oxazepam
Not detected
Temazepam
Not detected
Levomepromazine
Levomepromazine
Zopiclone
Zopiclone
5
Oxazepam
Not detected
Clomipramine
Clomipramine
Quinidine
Quinine
Haloperidol
Not detected
Clonazepam
Not detected
6
Acetaminophen
Not detected
Bisoprolol
Bisoprolol
7
Venlafaxine
Venlafaxine
Risperidone
Not detected
8
Quinine
Quinine
Hydromorphone
Hydromorphone
Morphine
Morphine
9
Lidocaine
Not detected
Nortriptyline
Not detected
Mirtazapine
Not detected
Amitriptyline
Amitriptyline
Cyamemazine
Cyamemazine
Levomepromazine
Levomepromazine
Zopiclone
Not detected
10
Bromazepam
Bromazepam
Paroxetine
Not detected
11
Sertraline
Not detected
Hydrocortisone
Not detected
12
Acetaminophen
Not detected
Alprazolam
Alprazolam
Prednisolone
Not detected
Hydroxyzine
Hydroxyzine
Fexofenadine
Not detected
TOTAL
46 Molecules
22 molecules
Table 1: List of psychoactive molecules identified in real laboratory samples
using the ToxSpec Analyzer compared to the REMEDi HS system
Our aim was to quickly and confidently identify toxic
compounds in the samples by spectral library searching
while performing a semi-quantification calculation for
identified compounds. To perform the semi-quantification,
a response factor that correlated the intensity of the MS
2
spectra to a concentration was calculated for each
molecule present in the library using internal standards.
The semi-quantification result was automatically
calculated using ToxID software. An example of the
automatically-generated report can be seen in Figure 2.
The report includes a list of compounds identified in a real
laboratory sample and their respective calculated
concentrations.
One important aspect of this method is the ability to
reprocess data retrospectively from the MS spectra. The
ToxID report is based on MS
2
spectra library searching.
This means that if the entry corresponding to the
compound is not currently available in the library, ToxID
will not be able to identify the analyte. However, as data
are acquired in MS mode, it is possible to reprocess the
MS trace and check that all major ions have been
identified by ToxID. If not, it is then possible to re-inject
the sample and perform MS
2
acquisition on specific ions.
Conclusion
The ToxSpec Analyzer is a good replacement for the
REMEDi HS system in research toxicology laboratories
because it offers increased sensitivity, greater specificity,
and lower cost-per sample analysis.