Chemistry Reference
In-Depth Information
tAble 3.1
example of some commercially Available method development
software
softwaretitle
vendor
comments
AutoChrom
ACD Labs, Toronto, ON, Canada
Several different modes
One module uses analyte properties
for starting point
Uses MS for peak tracking
ChromSword
Agilent, Wilmington, Delaware
Uses analyte structure
Has embedded column database
Automated or stand-alone
Fusion AE
Waters, Milford, Massachusetts
Quality by design experimental design
Automated with the Waters system
DryLab
Molnar Institute for Applied
Chromatography, Berlin, Germany
Theory-based
properties of the analytes, for example, solubility, p
K
a
or p
K
b
, spectral properties,
molecular weight, and polarity, are used to choose rational starting mobile phase and
column conditions from which additional fine-tuning or optimization experiments
are carried out. Software is available (ACD/ChromGenius or AutoChrom, Advanced
Chemistry Development, Toronto, Ontario, Canada) that can utilize structure infor-
mation to predict retention times and set restrictions on separation conditions. The
structure-based physical-chemical property approach is often combined with che-
mometric software that can also model chromatographic separations. Several soft-
ware and instrument vendors offer software for chromatographic modeling, including
DryLab (Molnar Institute for Applied Chromatography, Berlin, Germany) and ACD/
LC and GC Simulator (Advanced Chemistry Development, Toronto, Ontario, Canada).
Software programs, either third party or CDS software itself, can often inter-
act with HPLC instrumentation to automate the entire method development pro-
cess, some even in a quality-by-design (QbD) framework (Fusion-AE Method
Development Software, Waters Corporation, Milford, Massachusetts). Column or
method screening approaches take advantage of this interaction to systematically
screen different columns and method conditions (mobile phase composition, pH)
followed by additional optimization, often in combination with other approaches.
Table 3.1 lists some of the common, commercially available software available to
assist in method development.
3.3 metHod goAls
There are several valid reasons for developing new methods of analysis:
• There may not be a suitable method for a particular analyte in the speciic
sample matrix.
• Existing methods may be too error-, artifact-, and/or contamination-prone,
or they may be unreliable (have poor accuracy or precision).
