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Optimizing method for gradient separation conditions of liquid chromatography

A technology of liquid chromatography and separation conditions, which is applied in the field of optimization of liquid chromatography gradient separation conditions to achieve the effects of wide application range, fast calculation and increased workload

Inactive Publication Date: 2015-08-05
CHANGZHOU HIGH TECH RES INST OF NANJING UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Predicting the optimal gradient conditions that can be used in practice based on these two assumptions will be quite limited

Method used

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  • Optimizing method for gradient separation conditions of liquid chromatography
  • Optimizing method for gradient separation conditions of liquid chromatography
  • Optimizing method for gradient separation conditions of liquid chromatography

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0051] Using the genetic algorithm as the optimization algorithm, the gradient curve (such as figure 1 ) for optimization, the process is as figure 2 shown. Encode chromosomes in node coordinates of gradient curves, e.g.

[0052]

[0053] Each chromosome corresponds to the shape of a gradient curve. Under this gradient condition, the retention time and chromatographic peak width of the compound were calculated based on formula (6) and formula (7), respectively. The degree of resolution (R) is calculated by formula (8). During scoring, the format of the score is defined as

[0054] XXXX XXXX

[0055] The first 4 digits are the resolution of the two components concerned multiplied by 1000 and rounded up (if the value is greater than 9999, set it to 9999), the last 4 digits are the specified analysis time minus the retention time of the last chromatographic peak Multiply by 10 and round to an integer (when the value is negative, that is, the peak time of the last compon...

Embodiment 2

[0057] Using Ultimate XB C18 column as stationary phase, methanol-water as mobile phase, flow rate of 1mL / min, column temperature of 35℃, detection wavelength of 254nm, (1) aniline, (2) phenol, (3) benzene Methanol, (4) impurities in benzyl alcohol, (5) m-cresol, (6) acetophenone, (7) o-cresol, (8) anisole, (9) toluene, (10) biphenyl in Peak elution under different ratios of methanol. Among them, aniline, benzyl alcohol, m-cresol and curve see image 3 and Figure 4 . exist image 3 , the square value of the correlation coefficient describing the degree of fitting: aniline, 0.9989 in figure a, 0.9997 in figure b; benzyl alcohol, 0.9987 in figure a, 0.9998 in figure b; m-cresol, 0.9988 in figure a, and 0.9998 in figure b 0.9996. exist Figure 4 Among them, the square value of correlation coefficient: aniline, 0.9813; benzyl alcohol, 0.9989; m-cresol, 0.9972.

Embodiment 4

[0061] The optimized method in the application embodiment 1 and the measured value in the embodiment 2 and Data, optimize the gradient separation conditions for 10 compounds. Wherein the number of nodes of the gradient curve is set to 5, the analysis time is 50 min, and (2) phenol and (3) benzyl alcohol are taken as objects of concern. For comparison between experimental and theoretical values, see Figure 6 .

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Abstract

The invention relates to an optimizing method for gradient separation conditions of liquid chromatography. The method comprises the following steps: a, determining retention time and chromatographic peak width of sample components under different conditions so as to obtain a mathematical equation describing changes of solvent strength and theoretical tower plate height with the changes of the composition of a mobile phase; b, setting an initial gradient curve, and calculating the retention time, the chromatographic peak width and the separation degree of each component under corresponding conditions; and c, optimizing the shapes of the gradient curve based on a genetic algorithm. The invention has the following advantages: 1, the method realizes accurate calculation and has a broad application scope, the method overcomes the limitation of linear solvent strength in practice by using the nonlinear mathematical equation to describe the changes of the solvent strength and the theoretical tower plate height with the composition of the mobile phase, and the gradient curve is a combination of arbitrary line segments which are parallel to, perpendicular to or obliquely intersecting with a time axis, which enables the scope of options of the shape of the gradient curve to be widened; and 2, calculation is fast.

Description

technical field [0001] The invention relates to a method for optimizing gradient separation conditions of liquid chromatography, specifically, based on the nonlinear solvent strength and considering the influence of mobile phase composition changes on the theoretical plate height of the chromatographic column, the optimization consists of three or more The shape of the gradient curve formed by the combination of more than three line segments parallel to, perpendicular to, or obliquely intersecting with the time coordinate axis. Background technique [0002] Liquid chromatography is an important analytical detection technique. In practice it has two modes of operation. One is isocratic elution, where the composition of the mobile phase remains constant during the separation. The other is gradient elution, where the composition of the mobile phase changes over time. Compared with isocratic elution, the advantage of gradient elution is that it can shorten the analysis time a...

Claims

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Application Information

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IPC IPC(8): G01N30/86
Inventor 郝卫强蒋锡煜庄韦岳邦毅陈强
Owner CHANGZHOU HIGH TECH RES INST OF NANJING UNIV