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The AI algorithm of LabSolutions MD can automatically optimize separation conditions, greatly reducing the workload
involved in LC method development.
By optimizing the separation under isocratic elution, method transfer between different systems becomes easier.
Automatic optimization under isocratic elution can efficiently convert existing gradient methods to isocratic ones.
Automatic Optimization of Separation Conditions
by AI Algorithm
-Optimization under Isocratic Elution-
Shinichi Fujisaki
Software for Efficient Method Development
Ultra High Performance Liquid Chromatograph
In the typical LC method development, the process begins with
“preparation” which includes mobile phase preparation, column
installation, and creation of analysis schedules, then analysis is
started. After that, the acquired data is analyzed and
“preparation” for the subsequent analysis is carried out, followed
by starting the next analysis again. The method development
progresses by repeating these processes, but in addition to the
significant time required to repeatedly create analysis schedules,
expertise in chromatography is necessary to explore optimal
conditions based on data analysis. In other words, typical method
development requires “human intervention”. Therefore,
eliminating human involvement and automating such method
development processes would be desirable to improve labor
efficiency. In this article, a case study is presented in which a
mixture of low-molecular-weight compounds was used as a
model sample, and conditions meeting the resolution criteria
were automatically explored using the dedicated software for
supporting method development “LabSolutions MD”. For
gradient elution, method transfer between different systems
while maintaining the separation pattern requires appropriate
adjustment of various LC parameters, and achieving an exact
match of the separation pattern before and after transfer can be
challenging. In this article, optimization of separation conditions
under isocratic elution was carried out to facilitate smoother
method transfer.
Introduction
Analytical conditions and target compounds are listed in Table 1.
In this study, a mixture of five low-molecular-weight compounds
was used as a model sample, prepared in two patterns with
different combinations of compounds. Resolution and final peak
elution time criteria were set for these samples, and separation
conditions meeting these criteria were automatically explored
using LabSolutions MD.
Analytical Conditions and Target
Compounds
AI algorithm repeatedly searches
for optimal conditions
Fig. 1 Workflow for Automatic Optimization of Separation Conditions by
LabSolutions MD
Initial
setting
Initial
analysis
Condition
search
Correction
analysis
Conditions
optimized
Fig. 1 shows the workflow for automatic optimization of
separation conditions using LabSolutions MD. This software is
equipped with a unique AI algorithm that automatically explores
conditions satisfying the set criteria by iteratively performing
“improvement of separation conditions by AI (condition search)”
and “analysis under the improved conditions (correction
analysis).” The criteria can be set for the resolution of any peak
and the elution time of the last peak. In this study, the minimum
resolution was set to 1.5 and the elution time of the last peak to
less than 5 minutes, and separation conditions meeting these
criteria were automatically explored, taking into account the
reduction of analysis time. Optimization was performed under
isocratic elution (Fig. 2).
Automatic Optimization of Separation
Conditions
Table 1 Analytical Conditions and Target Compounds
Mobile phase
Pump A : 0.1% formic acid in water
Pump B : Acetonitrile
Sample 1 : (A) Antipyrine, (B) Benzoic acid, (C) Salicylic acid,
(D) Hydrocortisone, (E) Furosemide
Sample 2 : (A) Antipyrine, (B) Benzoic acid, (C) Furosemide,
(D) Naproxen, (E) Probenecid
System : Nexera
TM
X3
Column : Shim-pack Scepter
TM
C18-120
*1
(100 mm × 3.0 mm I.D., 1.9 µm)
Analytical conditions
B Conc. ：5%(0 min)→80%(X~X+1
*2
min)
→5%(X+1~X+5 min)
Column Temp. ：40 °C
Flow rate ：0.7 mL/min
Injection Vol. ：5 µL
Detection ：254 nm (SPD-M40, STD cell）
*1 P/N : 227-31013-03
*2 X = 2, 3, 4, 5, 6 (for sample 1), X = 3, 4, 5, 6, 7 (for sample 2)
Criteria of automatic optimization
Minimal resolution ：1.5
Time of last eluting peak ：< 5 min
Gradient mode ：Isocratic
Fig. 2 Setting for Automatic Optimization
