应用自动质谱退卷积定性系统拆分中药挥发油总离子流谱图中的重叠峰--以青皮为例

Deconvolution of overlapped peaks in total ion chromatogram of essential oil from Citri Reticulatae Pericarpium Viride by automated mass spectral deconvolution & identification system

研究如何应用自动质谱退卷积定性系统(automated mass spectral deconvolution&identification system,AMDIS)拆分中药挥发油总离子流谱图中的重叠峰。通过水蒸气蒸馏法提取挥发油,GC-MS测定得到总离子流谱图,AMDIS对重叠峰进行解析。AMDIS能够初步分析总离子流谱图中大约含有多少化合物。而后,通过分析待鉴定化合物对应扫描点的提纯质谱图及该处原始质谱图与参考谱库中的各匹配项,可准确的对化合物进行定性或否定某些实际并不存在的化合物。进一步分析各化合物特征性碎片离子峰的变化规律,可确认之前的结果。研究结果表明AMDIS通过对待鉴定化合物对应扫描点谱图的提纯,可以有效的对重叠峰进行拆分,进而准确的定性。

This experiment shows how to use the automated mass spectral deconvolution ＆ identification system （AMDIS） to deeonvolve the overlapped peaks in the total ion chromatogram （TIC） of volatile oil from Chineses materia medica （CMM）. The essential oil was obtained by steam distillation. Its TIC was gotten by GC-MS, and the superimposed peaks in TIC were deconvolved by AM- DIS. First, AMDIS can detect the number of components in TIC through the run function. Then, by analyzing the extracted spectrum of corresponding scan point of detected component and the original spectrum of this scan point, and their counterparts＇spectra in the re- ferred MS Library, researchers can ascertain the component＇s structure accurately or deny some compounds, which don＇t exist in na- ture. Furthermore, through examining the changeability of characteristic fragment ion peaks of identified compounds, the previous outcome can be affirmed again. The resuh demonstrated that AMDIS could efficiently deconvolve the overlapped peaks in TIC by taking out the spectrum of matching scan point of discerned component, which led to exact identification of the eomponent＇s structure.