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CRAD: Chromatographic retention Assisted Deconvolution of LC-MS Chromatogram of Natural Products

CRAD: Chromatographic Retention Assisted Deconvolution of LC...

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2018年中国质谱学术大会（CMSC2018）

作者： Wang Renqi Shao Yun College of Chemistry and Chemical Engineering Lanzhou University Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau BiologyChinese Academy of Sciences

A chromatographic retention assisted denoising and peak picking algorithm(CRAD) is developed for preprocessing LC-MS datasets of natural products. The retention behaviors of ions of the same m/z value are investigated under a series of elution conditions. The detected ions are identified as real compounds if their chromatographic retention behavior fits well with the Snyder–Soczewinski model1. Further, the ions with similar retention behaviors and isotope ratios are clustered into one bin. The algorithm is demonstrated using LC-MS datasets of control samples and a natural extract from Lycium ruthenicum Murr, 206 precursor ions were facilely determined. This method enables rapid identification of precursor ions when chemical standards or databases are unavailable. It also helps eliminate unexpected baseline disturbances and improve the resolution of LC-MS chromatogram. Unlike conventional strategies for deconvolution, our method distinguishes the chemical properties of precursor ions through their dynamic retention behaviors. CRAD would dramatically shorten the schedule for analytical evaluation of the chemical compositions of natural products, because the distractive noise peaks are removed and the real ions peaks become clearly discernible.

关键词： Deconvolution Untargeted molecular analysis LC-MS Isotope ratio retention behavior

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Effect of graft ratio to temperature response of Dilute Thermoresponsive Polymer Brush Surfaces

Effect of graft ratio to temperature response of Dilute Ther...

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第二十届全国色谱学术报告会及仪器展览会

作者： Yanli Liang Zongjian Liu Rongji Dai Weiwei Meng Yulin Deng The school of life science Beijing institute of technology

4 kinds of PNIPAAm grafted silica with variable grafting ratio under the same grafting density were prepared via *** grafting density of ATRP-initiator was regulated through the feed ratio of acetic chloride to 2-bromoisobutyryl *** chemical group of the stationary phase was assayed by a Fourier transform infrared spectroscopy（FT-IR）method and the content of element C、H、N was measured by elemental *** grafting ratio was measured by Thermogravimetric analysis（TGA）.The rentention behavior of 4 kinds of steroids under different temperature was ***,lnk’of 10 kinds of compounds with different hydrophobicity was studied under 30°C and 35°*** results indicated that grafting ratio under the same grafting density had a significant influence on the separation *** the increase of grafting ratio,thermosensitivity was enhanced,peak width was increased,and elution time *** it is critical that best grafting rate of temperature sensitive chromatographic materials to separation.

关键词： temperature response materials separation chromatography retention behavior

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Separation of Inorganic Anions on A Chemically-Bonded 18-Crown-6 Ether Stationary Phase in Capillary Ion Chromatography

Separation of Inorganic Anions on A Chemically-Bonded 18-Cro...

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第六届上海国际分析化学研讨会

作者： Toyohide Takeuchi Kimi Tokunaga Lee Wah Lim Department of Chemistry Faculty of EngineeringGifu University1-1 YanagidoGifu 501-1193Japan

＜正＞Introduction and Results Crown ethers,typically 18-crown-6 ether （18C6E）,have been used to improve the resolution of cations in ion chromatography [1-4]. For example,the addition of 18C6E in the eluent apparently increases the retention of potassium ion to improve the resolution. This is because the association constant of complexation between

关键词： Ion chromatography 18-crown-6 ether inorganic anions retention behavior

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