MRI: Acquisition of a Comprehensive Multi-Dimensional Gas Chromatograph with Time-of-Flight Mass Spectrometry Detection (GCxGC-TOF MS)

通过这项来自主要研究仪器（MRI）项目的奖励，斯佩尔曼学院化学系将获得一台具有飞行时间质谱检测（GCxGC-TOF MS）的多维气相色谱仪，用于研究和教育。该仪器将用于有机化学、物理化学和分析化学以及生物/生物化学和化学计量学的各种研究项目。其中一个项目涉及对大量可能的气相色谱柱组合进行系统表征，以在标准操作程序和不同操作温度下建立每种类型柱组的指纹图谱。GC/MS设备将用于确定每个色谱柱中混合物中分析物的热力学分配，以便通过预测多维保留模型建立一个数据库，用于色谱柱选择研究。从一维GC数据预测二维色谱的能力将使该技术的潜在用户能够评估GCxGC与他们当前仪器的优点。另一个项目涉及使用GCxGC/MS来协助表征各种各样的有机分子，这些有机分子正在通过使用新的微波辅助有机合成方案来开发，目标是实现绿色化学。其中一个跨学科项目涉及到多维色谱中使用的数据挖掘和模式识别算法的开发。另一个跨学科项目将涉及使用多维气相色谱法分析小分子量生物分子。质谱法（MS）是化学家和生物化学家使用的一种分析技术，通过测量样品中分子成分的质量来鉴定样品的化学成分及其纯度。色谱法是一种先于质谱分析的分离技术。它将混合物分离成几种化学成分，然后由质谱仪进行分析和鉴定。多维气相色谱（GCxGC）采用两种不同分离特性的分离柱，可以更好地分析复杂的混合物。这种现代化的仪器将提高本科生在研究方面的教育和训练。它也将被用于化学系的几门高级课程。将开发新的实验室练习，以利用仪器产生的多维化学数据。

With this award from the Major Research Instrumentation (MRI) program, the Chemistry Department at Spelman College will acquire a multi-dimensional gas chromatograph with time-of-flight mass spectrometry detection (GCxGC-TOF MS) for use in research and education. The instrumentation will be used in various research projects in organic, physical and analytical chemistry as well as biology/biochemistry and chemometrics. One project involves the systematic characterization of a large number of possible gas chromatography column combinations to establish the fingerprints of each type of column set under standard operating procedures and various operating temperatures. The GC/MS equipment will be used to determine the thermodynamics of partitioning of the analytes in the mixture for each individual column in order to build a database for use in column selection studies through predictive multi-dimensional retention modeling. The ability to predict two-dimensional chromatograms from one-dimensional GC data will enable potential users of the technology to evaluate the merits of GCxGC with their current instrumentation. Another project involves the use of GCxGC/MS to assist in the characterization of a wide variety of organic molecules that are being developed through the use of novel microwave-assisted organic synthetic protocols that target an implementation of Green Chemistry. One of the two interdisciplinary projects involves the development of data mining and pattern recognition algorithms for use in multi-dimensional chromatography. The other interdisciplinary project will involve the use of multi-dimensional gas chromatography for the analysis of small molecular weight biomolecules.Mass spectrometry (MS) is an analytical technique used by chemists and biochemists to identify the chemical composition of a sample and its purity by measuring the mass of the molecular constituents in the sample. Chromatography is an isolation technique that precedes the mass spectrometry analysis. It separates a mixture into its several constituent chemicals which are then analyzed and identified by the mass spectrometer. Multi-dimensional gas chromatography (GCxGC) employs two separation columns with different separation characteristics to better analyze complicated mixtures. This modern instrumentation will improve the education and training of undergraduate students in research. It will also be used in several upper-level courses in the chemistry department. New laboratory exercises will be developed to take advantage of the multi-dimensional chemical data produced by the instrumentation.