Data accompanying the PhD dissertation "Computational modeling and optimization of biopharmaceutical downstream processes".

This folder contains data generated during the PhD project: "Computational modeling and optimization of biopharmaceutical downstream processes".By Daphne Keulen in Delft University of Technology and GSKSupervisors: Marcel Ottens &amp; Martin PabstDepartment of Biotechnology, section of Bioprocess EngineeringWhen using the date, please reference Keulen et al. (2024) dissertation "Computational modeling and optimization of biopharmaceutical downstream processes".<br>Chapter 4 - Comparing in silico flowsheet optimization strategies in biopharmaceutical downstream processes:Contains the experimental data of the ultra- and diafiltration experiment using BSA (bovine serum albumin), related to Figure 4.5UFDF_BSA_protein contains the experimental data of the measured protein amount in mAU.The measured protein amount in mAU can be converted to concentration (mg/mL) using the calibration line, provided in the document calibration lines. UFDF_BSA_salt contains the experimental data of the measured salt concentration in conductivity. The measured salt concentration in mS/cm can be converted to salt concentration (mg/mL) using the calibration line, provided in the document calibration lines. <br>Chapter 5 - From protein structure to an optimized chromatographic capture step using multiscale modeling: Contains the experimental data of the mechanistic model validation and the regression plots, related to Figure 5.4, Figure 5.2 and Appendix Figure A2 - A5Linear gradient experiments using the AKTA were conducted for two protein mixtures at four pH values (pH 3.5, 4.3, 5.0, and 7.0) and various gradient lengths (20, 30, 40, 60, and 80 CV).Folders pH_3.5, pH_4.3, pH_5, and pH_7 contain the raw measured data during the experiments. pH 5 and pH 7 also contain the converted concentrations used for the mechanistic model validation (chapter_5_chromatographic_data_concentrations_pH_5.0 &amp; chapter_5_chromatographic_data_concentrations_pH_7.0)<br>For the experimental conditions and methods, more information can be found in the PhD thesis.

本文件夹包含代尔夫特理工大学（Delft University of Technology）与GSK的达芙妮·库伦（Daphne Keulen）所开展的博士项目"生物制药下游工艺的计算建模与优化"中生成的实验数据。该项目的指导教师为马塞尔·奥滕斯（Marcel Ottens）与马丁·帕布斯特（Martin Pabst），所属单位为生物技术系生物过程工程研究室。
若使用本数据集，请引用库伦等人（2024）的博士学位论文"生物制药下游工艺的计算建模与优化"。

第4章——生物制药下游工艺的虚拟流程优化策略对比：
本章节包含使用牛血清白蛋白（bovine serum albumin，简称BSA）开展的超滤与透析过滤实验的原始实验数据，对应图4.5。
其中`UFDF_BSA_protein`文件夹存储以mAU为单位的蛋白含量检测实验数据，可通过文档`calibration lines`中给出的标定公式，将mAU值转换为蛋白浓度（mg/mL）。
`UFDF_BSA_salt`文件夹存储以电导率表征的盐浓度检测实验数据，同样可通过`calibration lines`文档中的标定公式，将mS/cm单位的检测值转换为盐浓度（mg/mL）。

第5章——基于多尺度建模从蛋白结构到优化色谱捕获步骤：
本章节包含对应图5.4、图5.2以及附录图A2至A5的机理模型验证实验数据与回归分析绘图数据。
本次实验使用AKTA系统开展线性梯度洗脱实验，针对两种蛋白混合体系，设置4种pH值（3.5、4.3、5.0与7.0）与多种梯度时长（20、30、40、60与80柱体积（column volume, CV））。
文件夹`pH_3.5`、`pH_4.3`、`pH_5`与`pH_7`存储实验过程中的原始检测数据；其中`pH_5`与`pH_7`文件夹还包含用于机理模型验证的转换后浓度数据，对应文件为`chapter_5_chromatographic_data_concentrations_pH_5.0`与`chapter_5_chromatographic_data_concentrations_pH_7.0`。

关于实验条件与方法的更多细节，请查阅该博士学位论文。