COMPUTER SIMULATION SOFTWARE FOR HPLC METHOD DEVELOPMENT

用于 HPLC 方法开发的计算机模拟软件

• 批准号: 2750078
• 负责人: LLOYD R SNYDER
• 金额: $ 28.97万
• 依托单位: LC RESOURCES, INC.
• 依托单位国家: 美国
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-05-01 至 1999-12-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/2750078
• 关键词: computer program /software; computer simulation; computer system design /evaluation; high performance liquid chromatography; information display; method development; reversed phase chromatography; solvents; temperature

The goal of this project is a computer-simulation program that allows efficient reversed-phase HPLC method development by simultaneously varying temperature and either solvent strength (%B) or gradient steepness b. Phase-I achieved the following objectives: (1) an algorithm was developed that allows such optimizations to be carried out with only 4 experimental runs over the usual temperature range (ambient to 70 degrees centigrade): (2) sufficient samples were examined to conclude that this scheme will be effective for many (maybe most) samples; (3) rules for predicting which samples are less likely to be separated in this way were developed; (4) the choice of other conditions (pH, column type) that enhance temperature and solvent-strength selectivity was investigated and preliminary recommendations were made: (5) preliminary computer-simulation software was created. Phase II proposes: (1) expanding and improving the computer program started in Phase I: (2) enhancing the software for more efficient and reliable use of experimental runs, including improved peak tracking; (3) automating the selection of optimum final gradients, including attention to method ruggedness; (4) extending this approach for use in optimizing solvent type (methanol/acetonitrile mixtures) and other variables, and (5) incorporating additional features for the practical application of HPLC computer simulation. PROPOSED COMMERCIAL APPLICATION Upon Phase III commercialization, the proposed program will be available for use in any HPLC laboratory as an aid for method development. This will result in (1) better analytical separations and (2) lower costs to both develop and carry out these separations. The proposed software will also encourage the development and use of more robust and easily transferable gradient methods. For these reasons, sales of our simulation software should increase substantially.

这个项目的目标是一个计算机模拟程序， 高效的反相HPLC方法开发， 改变温度和溶剂强度（%B）或梯度 陡度B。第一阶段实现了以下目标：（1）算法 开发了一种允许仅使用 在通常温度范围内（环境温度至70 ℃）进行4次实验运行 （2）检测了足够的样本，得出结论： 该方案将对许多（可能是大多数）样本有效;（3） 预测哪些样品不太可能被分离的规则 （4）其它条件（pH、柱温、pH值）的选择 类型），提高温度和溶剂强度的选择性， 调查并提出初步建议：（5）初步建议 计算机模拟软件被创建。 第二阶段提出：（1）扩大和改进计算机程序 第一阶段开始：（2）增强软件， 可靠地使用实验运行，包括改进的峰值跟踪;（3） 自动选择最佳最终梯度，包括注意力 方法的耐用性;（4）扩展这种方法用于优化 溶剂类型（甲醇/乙腈混合物）和其他变量，以及 (5)结合了用于实际应用的附加特征， HPLC计算机模拟。 建议的商业应用 在第三阶段商业化后，拟议的计划将可用 用于任何HPLC实验室，作为方法开发的辅助工具。 这 将导致（1）更好的分析分离和（2）更低的成本， 两者都发展和实施这些分离。 拟议的软件 还将鼓励开发和使用更强大和更容易 可转移梯度法 因此，我们的销售 模拟软件应大幅增加。