GC-HRMS ".cdf" files available from coffee samples used in the study named "PREDICTION OF COFFEE PROPERTIES USING GAS CHROMATOGRAPHY COUPLED TO HIGH RESOLUTION MASS SPECTROMETRY AND MASS SPECTRUM-ORIENTED CHEMOMETRICS"

GC-HRMS ".cdf" files available from 118 coffee samples used in the study named "PREDICTION OF COFFEE PROPERTIES USING GAS CHROMATOGRAPHY COUPLED TO HIGH RESOLUTION MASS SPECTROMETRY AND MASS SPECTRUM-ORIENTED CHEMOMETRICS". Experiments were performed on a TRACE 1310 gas chromatograph coupled to an Q Exactive FT-Orbitrap mass spectrometer (ThermoFisher Scientific). Capillary column: 60 m × 0.25 mm-i.d. (film thickness of 0.25 µm) Rxi-5SilMS (Restek Corporation). Helium was used as carrier gas at a constant flow rate of 1.2 mL/min. Analyte ionization was performed by electron ionization (EI) at 70 eV. Mass range from m/z 50 to 400. Xcalibur software (ThermoFisher Scientific) was used for data acquisition.

本数据集包含来自题为"基于气相色谱-高分辨质谱联用与面向质谱的化学计量学预测咖啡品质"（PREDICTION OF COFFEE PROPERTIES USING GAS CHROMATOGRAPHY COUPLED TO HIGH RESOLUTION MASS SPECTROMETRY AND MASS SPECTRUM-ORIENTED CHEMOMETRICS）的研究中118个咖啡样品的气相色谱-高分辨质谱联用（Gas Chromatography-High Resolution Mass Spectrometry，GC-HRMS）.cdf格式文件。实验采用TRACE 1310气相色谱仪与Q Exactive FT-Orbitrap质谱仪（赛默飞世尔科技，ThermoFisher Scientific）联用完成。毛细管色谱柱为规格60 m × 0.25 mm内径（膜厚0.25 µm）的Rxi-5SilMS色谱柱（Restek公司，Restek Corporation）。以氦气作为载气，流速恒定为1.2 mL/min。分析物电离采用70 eV电子电离（electron ionization，EI）方式。质量扫描范围为m/z 50至400。数据采集使用Xcalibur软件（赛默飞世尔科技，ThermoFisher Scientific）完成。