A multi-location peak parking approach for calculation of second dimensional retention indices for improved volatile compound identification with cryogen-free comprehensive heart-cut two-dimensional gas chromatography,Analytical Methods

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A multi-location peak parking approach for calculation of second dimensional retention indices for improved volatile compound identification with cryogen-free comprehensive heart-cut two-dimensional gas chromatography
Analytical Methods ( IF 2.7 ) Pub Date : 2020-12-15 , DOI: 10.1039/d0ay01976c
Pannipa Janta _{1,

2,

3,

4,

5} , Duangkamol Pinyo _{5,

6,

7,

8} , Yamonporn Yodta _{5,

6,

7,

8} , Porames Vasasiri _{5,

6,

7,

8} , Meinolf Weidenbach _{9,

10,

11,

12} , Matthias Pursch _{10,

11,

12,

13} , Xiuhan (Grace) Yang _{14,

15,

16} , Chadin Kulsing _{1,

2,

3,

4,

5}

Affiliation

Comprehensive heart-cut multidimensional gas chromatography (CH/C MDGC) without a cryogenic trapping device was developed with an established approach for calculation of first and second dimensional retention indices (¹I and ²I) for improved compound identification. A first dimensional (¹D) DB-1MS column (60 m) and a second dimensional (²D) DB-WAX column (60 m) were applied with a Deans switch (DS) using a constant H/C window of 0.2 min and a periodic multiple heartcut strategy comprising 225H/C throughout the CH/C. ¹I was calculated based on comparison of the middle of the heartcut time with the alkane retention times on the ¹D column. A multi-location peak parking approach using sixteen sets of automated injections of alkane references was also established with the least square curve fitting method for construction of the alkane isovolatility curves which were applied for ²I calculation. The untargeted compound analysis of a perfume sample was then performed according to comparison with the libraries of mass spectra, ¹I and ²I. The CH/C MDGC system with a 25 h analysis time showed a peak capacity (n_c) of 9198 and 128 separated peaks with 71 compounds successfully identified according to MS, ¹I and ²I library match under the established error approximation criteria. Furthermore, relationship between the analysis time and number of separated peaks was proposed based on the set of 84 identifiable compounds. With the compensation of lower separation performance and greater I errors, the analysis time could be reduced by applying a 2.5 min H/C window with a total analysis time of 2 h and n_c of 1134.

中文翻译：

多位置峰停车方法，用于二维保留指数的计算，可利用无制冷剂的全面心切二维气相色谱法改进挥发性化合物的鉴定

开发了不带低温捕集装置的全面心切多维气相色谱仪（CH / C MDGC），该方法采用了确定的方法来计算第一维和第二维保留指数（¹ I和² I），从而改善了化合物的鉴定。第一维（¹ D）DB-1MS色谱柱（60 m）和第二维（² D）DB-WAX色谱柱（60 m）使用Deans switch（DS）使用0.2分钟的恒定H / C窗口以及在整个CH / C中包括225H / C的周期性多心切策略。¹ I是根据心切时间的中间值与¹上烷烃保留时间的比较得出的D列。还建立了使用16组自动注入烷烃参考物的多位置峰停车方法，并采用最小二乘曲线拟合方法构建了烷烃等容性曲线，并将其用于² I计算。然后根据与质谱库¹ I和² I的比较，对香水样品进行非目标化合物分析。具有25 h分析时间的CH / C MDGC系统显示了9198的峰容量（n _c）和128个分离的峰，其中有71种根据MS，¹ I和² I成功鉴定的化合物在已建立的误差近似标准下进行库匹配。此外，基于84种可识别的化合物，提出了分析时间与分离峰数之间的关系。通过补偿较低的分离性能和较大的I误差，可以通过应用2.5分钟的H / C窗口（总分析时间为2 h，n _c为1134）来减少分析时间。

更新日期：2020-12-15

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