COMPUTER SIMULATION SOFTWARE FOR HPLC METHOD DEVELOPMENT

这个项目的目标是一个计算机模拟程序，它可以 高效反相高效液相色谱同时检测方法的研究 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 开发了这样的优化工具，只需 在通常的温度范围内(环境温度至70℃)进行4次实验 摄氏度)：(2)对足够的样本进行了检查，得出结论 这个方案对许多(可能是大多数)样本都有效；(3) 预测哪些样本不太可能被分离的规则 (4)其它条件的选择(pH、柱子 类型)提高了温度和溶剂强度选择性 调查并提出初步建议：(5)初步 创建了计算机模拟软件。 第二阶段建议：(1)扩充和改进计算机程序 在第一阶段开始：(2)增强软件，以提高效率和 可靠地使用试验运行，包括改进峰值跟踪；(3) 自动选择最佳最终梯度，包括注意力 方法坚固性；(4)扩展该方法用于优化 溶剂类型(甲醇/乙腈混合物)和其他变量，以及 (5)为实际应用提供附加功能 高效液相色谱计算机模拟。 建议的商业应用 在第三阶段商业化后，拟议的计划将可用 可用于任何高效液相实验室，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 两者都开发和执行这些分离。建议的软件 还将鼓励开发和使用更强大和更容易的 可转移梯度法。出于这些原因，我们的销售 仿真软件应该会大幅增加。

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.