Raw data for NMR-POISE

NMR-POISE 论文可在以下网址找到：Anal。化学。 2021, 93 (31), 10735–10739 (DOI: 10.1021/acs.analchem.1c01767)。大多数一维和多维 NMR 实验对于许多研究领域的化学家来说都是必不可少的，它们通常使用未优化的通用或“折衷”参数值运行。当需要对各种样品进行稳健的自动采集时，这尤其成问题。在这里，我们展示了一个 Python 包 NMR-POISE（通过迭代光谱评估进行参数优化），它完全集成到 Bruker 的 TopSpin 软件中，该软件利用反馈控制对 NMR 实验进行动态、样本定制的优化。 POISE 提供了一个高度可扩展且用户友好的框架，允许其核心优化算法在各种场景中实现。此处所附的数据提供了优化过程的示例，其中 POISE 可以发挥很大的作用。此处附有原始 NMR 数据，以及用于处理和绘制该数据的所有脚本（可用于直接重新生成手稿中的数字）。原始 NMR 数据位于“datasets”目录中，处理脚本位于“figures”目录中。只要保持此目录结构，脚本就可以运行，但需要“penguins”Python 包的 v0.4.1：这可以使用命令“pip install penguins=0.4.1”（不带引号）安装。有关详细信息，请参阅 POISE 论文的支持信息，包括对各个数据集的完整描述。

The NMR-POISE paper is available at: Anal. Chem. 2021, 93 (31), 10735–10739 (DOI: 10.1021/acs.analchem.1c01767). Most one-dimensional (1D) and multi-dimensional NMR experiments are essential for chemists across numerous research fields, and they are typically run with unoptimized generic or "compromise" parameter values. This becomes particularly problematic when robust automated acquisition of diverse samples is required. Herein, we present a Python package, NMR-POISE (Parameter Optimization via Iterative Spectral Evaluation), which is fully integrated into Bruker's TopSpin software. This package leverages feedback control to enable dynamic, sample-tailored optimization of NMR experiments. POISE provides a highly scalable and user-friendly framework that allows its core optimization algorithm to be implemented across a wide range of scenarios. The data provided herein offers examples of optimization workflows where POISE can be highly effective. Raw NMR data, as well as all scripts used for processing and plotting this data (which can directly regenerate the figures in the manuscript), are included alongside this dataset. The raw NMR data is stored in the "datasets" directory, while the processing scripts are located in the "figures" directory. The scripts can be run as long as this directory structure is maintained, but version 0.4.1 of the "penguins" Python package is required: this can be installed using the command "pip install penguins==0.4.1" (without quotation marks). For further details, please refer to the Supporting Information of the POISE paper, which includes a full description of each individual dataset.

搜集汇总

背景与挑战

背景概述

该数据集包含NMR-POISE论文中使用的原始NMR数据和处理脚本，旨在展示如何利用该Python包对核磁共振实验进行动态参数优化。数据按目录组织，并需配合特定版本的penguins包运行，以重现论文中的图形结果。