Fisher ratio feature selection by manual peak area calculations on comprehensive two-dimensional gas chromatography data using standard mixtures with variable composition, storage, and interferences
Fisher ratio feature selection by manual peak area calculations on comprehensive two-dimensional gas chromatography data using standard mixtures with variable composition, storage, and interferences
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使用具有可变成分、存储和干扰的标准混合物，通过对综合二维气相色谱数据进行手动峰面积计算来选择 Fisher 比特征
DOI：
10.1007/s00216-022-04484-8
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发表时间：
2022
影响因子：
4.3
通讯作者：
Perrault, Katelynn A.
中科院分区：
文献类型：
--
作者：
Oliva, Danson J.;Cheung, Cynthia;Perrault, Katelynn A.
综合二维气相色谱 (GC×GC) 对于复杂挥发性混合物的非靶向表征变得越来越普遍。当一维 GC 不充分时，通过较高峰容量和灵敏度获得的信息可提供额外的样品成分信息。当使用非靶向分析来发现分析物时，GC×GC 会生成复杂的多变量数据集。 Fisher 比 (FR) 分析用于辨别类别标记，将复杂的 GC×GC 谱限制为类别之间最具区别性的化合物。虽然存在许多使用 FR 分析进行特征选择的方法，但在任何本机软件执行峰检测后，可以相对轻松地直接在峰面积上计算 FR。本研究评估了手动 FR 计算的成功率，并与 GC×GC 分析的具有规定浓度差异的样品的临界 F 值进行比较。还研究了样品的长期储存和其他加标干扰，以检查它们对使用这种 FR 特征选择策略分析混合物的影响。成功率普遍较高，大多为 90-100%，有些情况下成功率在 80% 至 90% 之间。假阳性的情况很少见，假阴性的发生率也很低。当化合物选择出现错误时，通常是由于色谱图中存在色谱伪影，而不是 FR 方法本身。这项工作提供了使用手动 FR 计算从 GC×GC 数据中进行特征选择的基础实验数据。图形摘要
Comprehensive two-dimensional gas chromatography (GC×GC) is becoming increasingly more common for non-targeted characterization of complex volatile mixtures. The information gained with higher peak capacity and sensitivity provides additional sample composition information when one-dimensional GC is not adequate. GC×GC generates complex multivariate data sets when using non-targeted analysis to discover analytes. Fisher ratio (FR) analysis is applied to discern class markers, limiting complex GC×GC profiles to the most discriminating compounds between classes. While many approaches for feature selection using FR analysis exist, FR can be calculated relatively easily directly on peak areas after any native software has performed peak detection. This study evaluated the success rates of manual FR calculation and comparison to a criticalF-value for samples analyzed by GC×GC with defined concentration differences. Long-term storage of samples and other spiked interferences were also investigated to examine their impact on analyzing mixtures using this FR feature selection strategy. Success rates were generally high with mostly 90–100% success rates and some instances of percentages between 80 and 90%. There were rare cases of false positives present and a low occurrence of false negatives. When errors were made in the selection of a compound, it was typically due to chromatographic artifacts present in chromatograms and not from the FR approach itself. This work provides foundational experimental data on the use of manual FR calculations for feature selection from GC×GC data.Graphical Abstract
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影响因子：
6.1
作者：
Magagna, Federico;Guglielmetti, Alessandro;Cordero, Chiara
通讯作者：
Cordero, Chiara
评估产生接近理论最大值的峰容量增益的综合二维气相色谱条件。
DOI：
10.1016/j.chroma.2015.01.031
发表时间：
2015
期刊：
Journal of chromatography. A
影响因子：
--
作者：
M. Klee;J. Cochran;Mark Merrick;L. Blumberg
通讯作者：
L. Blumberg
使用 GC×GC-HRTOF-MS 进行死后内部气藏监测
影响因子：
2.6
作者：
Pierre‐Hugues Stefanuto;Katelynn A. Perrault;S. Grabherr;V. Varlet;J. Focant
通讯作者：
J. Focant
GC × GC-TOFMS 和监督多元方法研究人类尸体分解嗅觉特征
影响因子：
4.3
作者：
Pierre‐Hugues Stefanuto;Katelynn A. Perrault;S. Stadler;Romain Pesesse;H. LeBlanc;S. Forbes;J. Focant
通讯作者：
J. Focant
影响因子：
4.1
作者：
Groeger, Th.;Schaeffer, M.;Zimmermann, R.
通讯作者：
Zimmermann, R.