Data from: A Modeling Approach for Orthogonality of Comprehensive Two-Dimensional Separations

Attached file provides supplementary data for linked article.

A novel method is developed for orthogonality evaluation of comprehensive two-dimensional separations (C2DS). Utilization of efficiency measures such as peak capacity (n(c)) can be critically evaluated for C2DS analysis to describe an orthogonal separation of the analytes in a 2D plane. Unlike most previous methods focusing on "bin coverage" over 2D space, rather than taking into account the distribution based on accurate peak retention, in the proposed method, the separation orthogonality of C2DS is divided into two parts (i.e., C-pert and C-peaks). These correspond to peak coverage percent, and 2D distribution correlation of compounds, respectively. Bin occupation and a simple-linear regression model, on the basis of normalized retention times in 2D separation space ((1)t(R) and (2)t(R)), are further introduced to quantitatively define the two terms. Orthogonality ranges from 0 to 1 correspond to perfectly correlated and orthogonal separations, respectively, which are presented based on both C-pert and C-peaks considerations. The advantage of this method is the use of separation properties of C2DS to characterize practical 2D peak distribution and does not rely on assumptions or any imposed limitations. Simulation of comprehensive two-dimensional gas chromatography (GC X GC) was achieved by using the Abraham solvation parameter model, and applied to generate examples for orthogonality assessment. In this work, 225 compounds comprising a range of chemical classes were simulated for separation on two column set pairs comprising low polarity/polar and moderately polar/polar combinations. Results illustrate that the proposed method applied to GC X GC provides a reasonable assessment of 2D separation performance and may be used to derive optimal experimental conditions when used with an experimental design strategy.

附件为关联文章提供补充数据。

本文针对全二维分离（comprehensive two-dimensional separations, C2DS）的正交性评估提出了一种新方法。在C2DS分析中，可通过严格评估峰容量（n(c)）等效率指标，来描述分析物在二维平面上的正交分离特性。与以往多数方法仅关注二维空间的"bin覆盖"、而未考虑基于准确峰保留时间的分布不同，本方法将C2DS的分离正交性分为两部分（即C-pert和C-peaks），它们分别对应峰覆盖百分比和化合物的二维分布相关性。基于二维分离空间中归一化的保留时间（(1)t(R)和(2)t(R)），本文进一步引入bin占用率和简单线性回归模型，对这两个术语进行定量定义。正交性取值范围为0到1，分别对应完全相关和完全正交的分离，这一结果综合了C-pert和C-peaks两方面的考量。该方法的优势在于利用C2DS的分离特性来表征实际的二维峰分布，且不依赖于任何假设或强加的限制条件。利用Abraham溶剂化参数模型实现了全二维气相色谱（comprehensive two-dimensional gas chromatography, GC×GC）的模拟，并将其用于生成正交性评估的示例。本研究模拟了225种涵盖不同化学类别的化合物在两种色谱柱组合（低极性/极性、中极性/极性）上的分离过程。结果表明，将本方法应用于GC×GC可对二维分离性能进行合理评估，且结合实验设计策略时，可用于推导最优实验条件。