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(4)
(1.State Key Lab Breeding Base of Systematic Research and Utilization on Chinese Materia Medica Resources，Co，Founded
by Sichuan Province and Ministry of Science and Technology， College of Chinese Materia Medica and Pharmacy，Chengdu University of Traditional Chinese Medicine， Chengdu 611137， China；
2.College of Traditional Chinese Medicine， Chongqing Medical University， Chongqing 400016， China)
[Abstract]This experiment shows how to use the automated mass spectral deconvolution & identification system (AMDIS) to deconvolve 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 AMDIS. 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 referred MS Library， researchers can ascertain the component′s structure accurately or deny some compounds， which don′t exist in nature. Furthermore， through examining the changeability of characteristic fragment ion peaks of identified compounds， the previous outcome can be affirmed again. The result 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 component′s structure.
[Key words]automated mass spectral deconvolution & identification system (AMDIS)； Chinese materia medica (CMM)； essential oil； total ion chromatogram (TIC)； overlapped peaks
doi：10.4268/cjcmm20131023, 百拇医药(王坚 陈鸿平 刘友平 韦正 刘荣 樊丹青)
by Sichuan Province and Ministry of Science and Technology， College of Chinese Materia Medica and Pharmacy，Chengdu University of Traditional Chinese Medicine， Chengdu 611137， China；
2.College of Traditional Chinese Medicine， Chongqing Medical University， Chongqing 400016， China)
[Abstract]This experiment shows how to use the automated mass spectral deconvolution & identification system (AMDIS) to deconvolve 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 AMDIS. 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 referred MS Library， researchers can ascertain the component′s structure accurately or deny some compounds， which don′t exist in nature. Furthermore， through examining the changeability of characteristic fragment ion peaks of identified compounds， the previous outcome can be affirmed again. The result 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 component′s structure.
[Key words]automated mass spectral deconvolution & identification system (AMDIS)； Chinese materia medica (CMM)； essential oil； total ion chromatogram (TIC)； overlapped peaks
doi：10.4268/cjcmm20131023, 百拇医药(王坚 陈鸿平 刘友平 韦正 刘荣 樊丹青)