Biomedical Engineering Reference
In-Depth Information
Fig. 4
Armodafinil Analyte wiff file imported to ACD SpecMananger using pentanol as mobile
phase B (
top panel
: 1 % pentanol;
bottom panel
: 0.5 % pentanol, 2 × 50 mm AGP column)
Chiral chromatography development is time-consuming and challenging even
for a very skillful and experienced chromatographer. Computer software assisted
HPLC development has been reported since the late 1970s. Currently, a number of
computer software programs are commercially available, and each year new papers
using these are published. Among them, the most popular software programs are
DryLab
®
(LC Resources, USA) and ChromSword
®
(Merck KGaA, Germany). ACD
Lab
®
software (Advacend Chemistry Development, Canada) was introduced to the
industry during last decade. In comparison, DryLab software assisted separations
are optimized by simulating new runs based on two or more experimental runs.
ChromSword and ACD Lab software can predict retention data based on one initial
experimental chromatographic condition and molecular structural data. The follow-
ing is an example of chiral chromatography development using armodafinil as
model compound and ACD Lab
®
software.
Step 1
: Select initial conditions using a
Chiral AGP
®
2 × 50 mm column (ChromTech Ltd) and pentanol as mobile phases.
A test sample containing mixture of 1:1 ratio of R- and S- armodafinil was injected
at 0.5 % and 1 % pentanol. The first two injections performed had either no separa-
tion using 1 % pentanol or partial separation at 0.5 % Pentanol (Fig.
4
).
Step 2
:
Import these two chromatograms into the ACD/LC Simulator software. The soft-
ware simulated the conditions and predicted the best separation at 0.4 % Pentanol
using Chiral AGP
®
2 × 100 mm column (Fig.
5
).
Step 3
: Reproduce the condition in
laboratory based on the computational predication (Fig.
6
). As shown in this
example, ACD/LC
®
Simulator can be successfully and efficiently used to assist
chiral chromatographic method development. However, like any other computer
