A data set of retention indices and retention times for 200+ molecules and two stationary phases (gas chromatography)

Retention indices based on n-alkanes are a relative measure of the retention of chemical compounds in gas chromatography. Unlike retention times, retention indices are independent of most experimental conditions (flow rate, temperature, etc.) and depend mainly on the type of stationary phase and the structure of the compound. This is a small free data set made by us containing times and retention indices of 200+ organic molecules. The data were obtained under gas chromatography conditions.A set of 240 organic compounds of various chemical natures was used. Most of the compounds were purchased from commercial suppliers. All standard samples were tested by GC-MS (electron ionization) using the NIST 17 database. A standard mixture of C7-C40 n-alkanes was used (1000 μg/ml of each component in hexane, Sigma-Aldrich). Acetonitrile (UHPLC-Supergradient PAI-ACS, Panreac) was used to dissolve standard compounds. A sample of 1.5 mg of solid or 1 μL of liquid of each substance was dissolved in 1 mL of acetonitrile. Analyzes were carried out on a gas chromatograph-mass spectrometer Shimadzu GCMS-TQ8040 with a quadrupole mass analyzer. Up to 10 compounds (~1.5 mg/ml each) were mixed in one batch. When peak annotation was ambiguous, measurements of individual compounds were performed.The following chromatographic columns were used: ZB-5MS (60 m x 0.25 mm x 0.25 μm, Agilent) and SH-Stabilwax (30 m x 0.25 mm x 0.1 μm, Shimadzu). Length, inner diameter, and thickness of the layer are given. Measurements on the ZB-5MS column were performed under the following conditions: temperature of injector: 250 °C; temperature of ion source: and 200 °C; carrier gas: He; flow control mode: constant linear velocity; column flow rate: 1.47 ml/min; injection split ratio: 1:50; temperature programming: the temperature was kept at 30 °C during 5.5 min, then raised from 30 °C to 320 °C at 4 °C/min rate and then was kept constant during 10 min; the mass detector was used in electron ionization mode at 70 eV, scan rate: 1666 units/s, mass range: 44 - 500 m/z. Measurements on the SH-Stabilwax column were performed under the following conditions: temperature of injector: 250 °C; temperature of ion source: and 200 °C; carrier gas: He; flow control mode: constant linear velocity; column flow rate: 1.0 ml/min; injection split ratio: 1:50; temperature programming: the temperature was raised from 50 °C to 240 °C at 8 °C/min rate and then was kept constant during 30 min; the mass detector was used in electron ionization mode at 70 eV, scan rate: 2500 units/s, mass range: 45 - 500 m/z. The data set can be used in chemical analysis and as a benchmark for machine learning. The data set contains 240 entries for the non-polar stationary phase (ZB-5MS) and 202 for the polar stationary phase (SH-Stabilwax).This research was supported by the Ministry of Science and Higher Education of the Russian Federation (№ 124041900012-4).

基于正构烷烃（n-alkanes）的保留指数（retention indices）是气相色谱（gas chromatography, GC）中衡量化学化合物保留特性的相对量化指标。与保留时间不同，保留指数不受多数实验条件（如流速、柱温等）的影响，主要取决于固定相类型与化合物分子结构。本数据集为我们自制的小型免费数据集，收录了200余种有机分子的保留时间与保留指数数据，所有数据均通过气相色谱实验获取。本次实验采用240种具有不同化学性质的有机化合物，多数化合物购自商业供应商。所有标准样品均采用气相色谱-质谱联用仪（GC-MS，电子电离模式）进行检测，并通过NIST 17数据库进行谱库匹配。实验使用C7-C40正构烷烃标准混合溶液（各组分浓度为1000 μg/ml，溶剂为正己烷，购自Sigma-Aldrich）。采用乙腈（UHPLC-Supergradient PAI-ACS，购自Panreac）作为标准样品的溶剂。每份样品的称取方式为：固体样品称取1.5 mg，液体样品取1 μL，均溶解于1 mL乙腈中。分析测试采用岛津GCMS-TQ8040型气相色谱-质谱联用仪，配备四级杆质量分析器。每批次可混合最多10种化合物（单组分浓度约1.5 mg/ml）；若色谱峰定性存在歧义，则单独对该化合物进行检测。本次实验使用两款色谱柱：ZB-5MS柱（规格：60 m × 0.25 mm × 0.25 μm，购自Agilent）与SH-Stabilwax柱（规格：30 m × 0.25 mm × 0.1 μm，购自Shimadzu），柱长、内径与膜厚均已标注。采用ZB-5MS柱时的测试条件如下：进样口温度250 ℃；离子源温度200 ℃；载气为氦气（He）；流速控制模式为恒定线速度；柱流速1.47 ml/min；分流进样比1:50；程序升温：初始温度30 ℃，保持5.5 min，随后以4 ℃/min的速率升温至320 ℃，并保持10 min；质谱检测器采用电子电离模式，电离能量70 eV，扫描速率1666 单位/s，质量扫描范围44 - 500 m/z。采用SH-Stabilwax柱时的测试条件如下：进样口温度250 ℃；离子源温度200 ℃；载气为氦气（He）；流速控制模式为恒定线速度；柱流速1.0 ml/min；分流进样比1:50；程序升温：初始温度50 ℃，以8 ℃/min的速率升温至240 ℃，并保持30 min；质谱检测器采用电子电离模式，电离能量70 eV，扫描速率2500 单位/s，质量扫描范围45 - 500 m/z。本数据集可应用于化学分析领域，亦可作为机器学习模型的基准测试数据集。本数据集包含非极性固定相（ZB-5MS柱）对应的240条数据，以及极性固定相（SH-Stabilwax柱）对应的202条数据。本研究受到俄罗斯联邦科学与高等教育部资助（项目编号：124041900012-4）。