1,721,154 research outputs found

    Hybrid Modeling of the Reversed‐Phase Chromatographic Purification of an Oligonucleotide: Few‐Shot Learning From Differentiable Physics Solver‐in‐the‐Loop

    Full text link
    Hybrid models integrate mechanistic and data-driven components, effectively addressing the challenges of limited process understanding and data availability typical of biopharmaceutical processes. In this study, we applied a hybrid modeling framework named differentiable physics solver-in-the-loop (DP-SOL) to describe the reversed-phase chromatographic purification of an oligonucleotide, overcoming the mentioned limitations of purely mechanistic and data-driven models. The framework establishes a connection between neural networks (NNs) and mechanistic models through differentiable physical operators and their gradients. We first collected a data set comprising six linear gradient elution experiments at different resin loadings and gradient slopes, split in three experiments each for training and testing, for few-shot learning. The hyperparameters were determined through a grid search, resulting in a NN with two hidden layers and 14 nodes. Compared to a calibrated mechanistic model used for initialization of NN, the DP-SOL hybrid model showed significant performance improvement on both training and testing sets, with (Formula presented.) 0.97 for the former. The good predictivity of DP-SOL is attributed to the combination of mechanistic models and NNs at the solver level. As a novel and versatile hybrid modeling paradigm, DP-SOL has the potential to significantly impact modeling approaches in the downstream processing field and the broader biopharmaceutical sector

    Enhancement in Chemiluminescence by β-Cyclodextrin for the Oxidation of Luminol by Hypochlorite and Its Applications

    No full text
    本研究使用自行組裝的流動注入分析系統探討β-cyclodextrin (β-CD) 增強次氯酸氧化Luminol的化學發光的機制。研究的結果發現:當5 mM的β-CD添加至此化學發光的系統並且維持在pH = 9.5的狀態時,化學發光的強度可增強約20倍。推測此化學發光增強的機制可能是因為產生β-CD的包絡物以穩定化學發光的中間態。在研究中同時對pH值、流速、反應物 (luminol、β-CD、次氯酸) 的濃度與混合的型式等因素對於化學發光的強度之影響做詳細的探討與最佳化。此化學發光系統可同時應用檢測抗氧化劑,如;curcumin、hydroquinone等。因抗氧化劑會破壞化學發光所產生的自由基,而造成化學發光的效率降低,其線性動態範圍與不同的抗氧化劑的抗氧化能力有關。使用化學發光的方法對於沒有發色團 (chromophoric) 官能基的化合物特別有用,對於大部分胺基酸可測定的濃度值可達0.1~1 mM。此外,半胱胺酸 (cysteine) 與甲硫胺酸 (methionine) 在沒有其他顯著干擾胺基酸的影響下可量測濃度值為1~10 μM。而對於缺乏選擇性的缺點可在進行化學發光偵測前先流經色層分析儀。We have studied the enhancement in chemiluminescence (CL) for the oxidation of luminol with hypochlorite caused by β-cyclodextrin (β-CD) using a home-made flow injection analysis system. A 20-fold increase in CL intensity was observed upon addition of 5 mM β-CD to the CL system at pH 9.5. The CL-enhancement may result from the increases in the overall CL efficiency and the fluorescence quantum yield from the stabilization of the CL intermediate(s) and/or product in the interior of the inclusion complex with β-CD. The effects of pH, flow rate, concentrations of reagents (luminol, β-CD, hypochlorite), and modes of reagent mixing on CL emission were also investigated and optimized. The CL system has been applied to the determination of antioxidants such as curcumin, hydroquinone etc. The antioxidants destroy the radicals involved in the CL reaction, causing a decrease in CL emission. The linear dynamic ranges vary for different antioxidants with different antioxidative power. The CL method is useful for the detection of compounds that have no chromophoric groups. Inhibition of CL emission allows the determined of most amino acids at 0.1-1 mM. On the other hand, cysteine and methionine can be determined over the concentrations of 1-10 μM without significant interferences from other amino acids. The lack of selectivity requires a chromatographic column prior to the CL detection.中文摘要 I 英文摘要 II 目錄 III 圖表目錄 VI 縮寫表 X 中英對照表 XI 第一章 序 論 1 1-1 化學發光簡介 1 1-1.1 化學發光的發展 1 1-1.2 化學發光原理 4 1-1.3 化學發光在分析上的應用 9 1-1.4 Luminol發光系統簡介 10 1-2 流動注入分析法 11 1-2.1 流動注入分析法簡介 11 1-2.2 流動注入化學發光分析法 (FI-CL) 的應用與發展 13 1-3 β-環糊精 14 1-3.1 環糊精的結構 15 1-3.2 環糊精的性質 17 1-4 實驗目的 18 第二章 實驗部分 20 2-1 實驗藥品 20 2-2 實驗儀器 21 2-3 儀器架設 22 2-3.1 原理 22 2-3.2 儀器架設 28 第三章 結果與討論 35 3-1 訊號再現性 35 3-1.1 幫浦脈衝的影響 35 3-1.2 流速的影響 37 3-1.3 樣品注入的影響 38 3-1.4 樣品與試劑混合的影響 42 3-1.5 偵測器的影響 43 3-2 試劑組成與流路/注射配置 44 3-3 流速對訊號強度的影響 50 3-4 Luminol與次氯酸鈉對化學發光之影響 53 3-4.1 酸鹼度對發光強度的影響 53 3-4.2 Luminol/NaOCl/β-CD發光系統 56 3-4.3 環糊精對化學發光的影響 60 3-5 方法應用 62 3-5.1 胺基酸 63 3-5.2 胺基酸的測量 65 3-5.3 半胱胺酸(Cys)及甲硫胺酸(Met)濃度偵測範圍 68 3-6 抗氧化劑的偵測 71 第四章 結論與展望 83 4-1 結論 83 4-2 未來展望 84 第五章 參考文獻 8

    Direct N-Body Simulation with Graphic Processing Units: dynamical evolution of galactic collisions

    No full text
    重力多體問題的模擬,在天文研究中向來扮演重要角色,尤其是利用直接積分法,更可以達到高解析度的結果。但受限於電腦運算效能低落,人們被迫採取近似法以減少運算時間。於顯示卡具有多處理器、平行運算的特性,我們利用它取代中央處理器,來計算重力直接積分問題。本實驗室首先建構了顯示卡電腦群,由16台個人電腦與32張顯示卡組成,經實測證明,由顯示卡處理直接多體問題的效能,比起中央處理器的效能快了300多倍。操作顯示卡的方法,以及我們數值模擬的程式碼將被詳細討論。們用電腦群模擬星系碰撞的問題,本篇論文主要探討兩個星系碰撞並融合的演化過程,並且討論星系中心二維與三維質量密度的變化。經模擬發現,具有 Sersic model 分布的星系,經碰撞融合後,其 Sersic index 會由小變大,且其變化與初始條件的動能有關係;此外,我們亦發現,不論碰撞前與碰撞後,星系三維密度都遵守 NFW model 的分布。口試委員會審定書................................................................................i言.......................................................................................................ii要......................................................................................................iiiontents ..............................................................................................ivhapter 1 Introduction .......................................................................1hapter 2 Direct N-Body Simulation ................................................3.1 Numerical simulation ......................................................................3.2 The Hermite scheme ........................................................................4.3 The Ring algorithm .........................................................................7.4 Time-step treatments .......................................................................9hapter 3 The GPU cluster .............................................................10.1 Something about GPU ...................................................................10.2 Structure and efficiency of GPU clusters .....................................11.3 From Cg and OpenGL to N-body code ........................................13.4 Details of our force calculation code .............................................19hapter 4 Initial Conditions ............................................................22.1 Galaxy cluster halos .......................................................................22.2 Density profiles of initial galaxies .................................................23.3 Several situations of galactic collisions .........................................24hapter 5 Outcome of simulation ...................................................27.1 Energy analysis ..............................................................................27.2 2D density profile ...........................................................................31.3 3D density profile ...........................................................................33hapter 6 Conclusions .....................................................................35.1 High performance, high accuracy, low cost .................................35.2 Future work.....................................................................................35eference ...........................................................................................37ppendix 1. .......................................................................................38ppendix 2. .......................................................................................40ppendix 3. .......................................................................................6

    Decomposition of Benzene and Acetone in Air Streams by UV/TiO2 Process

    No full text
    本研究利用連續式紫外光/二氧化鈦程序處理氣相苯及丙酮,探討金屬銀添加量、紫外光光強度、濕度、滯留時間及反應物初始濃度對目標氣體轉化率之影響。此外,亦探討濕度、初始濃度及觸媒操作次數對苯毒化觸媒之影響,並利用觸媒再生技術使已毒化觸媒活性恢復。本研究之主要目的為評估以紫外光/二氧化鈦程序處理氣相丙酮之較佳操作條件及再生技術對苯毒化觸媒之活性恢復。 根據實驗結果,丙酮在高紫外光光強度、低濕度、低濃度及長滯留時間時的轉化率越高。而適當的金屬添加量的確能有效的提升觸媒活性,但當金屬添加量達0.6 wt% Ag/TiO2時則不利於丙酮分解。苯則在高濕度、高紫外光強度有較高的轉化率,而觸媒毒化程度在低濕度、高濃度、操作次數越多時較為嚴重。利用觸媒再生技術能恢復觸媒活性達75%。鍵字:紫外光/二氧化鈦、銀/二氧化鈦、苯、丙酮、毒化及再生第一章 前言 1.1 研究緣起 1.2 研究目標 2二章 理論基礎與文獻回顧 3.1 揮發性有機污染物之特性及處理技術 3.1.1 揮發性有機物之定義及來源 3.1.2 丙酮及苯之來源與使用狀況 5.1.3 丙酮及苯之特性與危害 6.1.4 揮發性有機污染物之處理技術 11.2 光催化反應之理論及基礎 13.2.1 半導體及光觸媒的基本特性 13.2.2 光催化反應之原理 14.2.3 異相光催化反應之表面吸附現象 18.2.4 紫外光/二氧化鈦之氣相光反應機制及原理 20.3 二氧化鈦之基本特性、製備方法及改質 22.3.1 二氧化鈦之基本特性 22.3.2 二氧化鈦薄膜之製備方法 24.3.3 二氧化鈦之改質 28.4 影響紫外光/光觸媒氧化程序之因素 33.4.1 濕度效應 33.4.2 紫外光強度效應 35.4.3 反應初始濃度效應 36.4.4 滯留時間效應 38.4.5 觸媒失活及再生 38三章 研究方法與實驗設備 40.1 研究方法 40.1.1 實驗設計與規劃 40.1.2 實驗步驟與方法 41.2 實驗設備 53.2.1 實驗系統裝置 53.2.2 實驗儀器 55.2.3 實驗藥品與氣體 56四章 實驗結果與討論 58.1 背景實驗 58.1.1 反應物穩定實驗 58.1.2 紫外光直接光解實驗 64.2 光觸媒之定性分析 67.3 以連續式紫外光/光觸媒程序處理氣相丙酮 72.3.1 濕度效應 72.3.2 濃度效應 75.3.3 滯留時間效應 78.3.4 光強度效應 81.3.5 金屬改質效應 87.4 以連續式紫外光/光觸媒程序處理氣相苯 91.4.1 濕度效應 91.4.2 光強度效應 94.4.3 濕度對觸媒毒化的影響 98.4.4 初始濃度對觸媒毒化的影響 101.4.5 觸媒再生 103五章 結論與建議 106考文獻 109錄 11
    corecore