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.本研究题为《基于气相色谱-高分辨质谱联用结合面向质谱的化学计量学预测咖啡品质属性》中所用的118份咖啡样品，其配套的气相色谱-高分辨质谱（GC-HRMS）.cdf格式文件现已公开。实验采用TRACE 1310型气相色谱仪与Q Exactive FT-Orbitrap质谱仪（赛默飞世尔科技，ThermoFisher Scientific）联用系统。所用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）。载气为氦气，恒定流速设为1.2 mL/min。分析物电离采用70 eV电子电离（EI，electron ionization）模式。质量扫描范围为m/z 50至400。数据采集通过Xcalibur软件（赛默飞世尔科技，ThermoFisher Scientific）完成。