PMID- 23062874
OWN - NLM
STAT- MEDLINE
DCOM- 20130204
LR  - 20121023
IS  - 1873-3778 (Electronic)
IS  - 0021-9673 (Linking)
VI  - 1264
DP  - 2012 Nov 16
TI  - Novel software-based method to classify structurally similar compounds combined 
      with high performance liquid chromatography-quadrupole time of flight mass 
      spectrometry to identify complex components of herbal medicines.
PG  - 13-21
LID - S0021-9673(12)01457-4 [pii]
LID - 10.1016/j.chroma.2012.09.045 [doi]
AB  - The components of herbal medicines (HMs) are usually extremely complex, belonging 
      to hundreds of compound classes with diverse chemical and physical properties. 
      Full characterization of HMs is hugely important in order to identify the 
      individual chemical constituents and provide a first step toward determining 
      which components are responsible for the therapeutic effects of a particular 
      medical plant. In this study, a novel software-based approach was developed to 
      classify structurally similar compounds, and this was combined with high 
      performance liquid chromatography/quadrupole time-of-flight mass spectrometry 
      (HPLC-QTOF-MS) to identify the individual components in an extract of Mentha 
      haplocalyx. A total of 33 compounds were tentatively identified in samples of M. 
      haplocalyx extract, including 9 new minor constituents reported for the first 
      time. Semi-quantitative analysis of the extract sample was also carried out. 
      Software validation and robustness tests were performed. The results of this 
      study demonstrate the enormous potential of this strategy, using classification 
      based on structural similarity together with HPLC-QTOF-MS, for the identification 
      and quantification of complex components in HMs and related products.
CI  - Copyright (c) 2012 Elsevier B.V. All rights reserved.
FAU - Shan, Qi-Yuan
AU  - Shan QY
AD  - Research Center of TCM Processing Technology, Zhejiang Chinese Medical 
      University, Hangzhou 310053, China.
FAU - Cao, Gang
AU  - Cao G
FAU - Cai, Hao
AU  - Cai H
FAU - Cong, Xiao-Dong
AU  - Cong XD
FAU - Cai, Bao-Chang
AU  - Cai BC
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20120923
PL  - Netherlands
TA  - J Chromatogr A
JT  - Journal of chromatography. A
JID - 9318488
SB  - IM
MH  - Chromatography, High Pressure Liquid/*methods
MH  - *Herbal Medicine
MH  - Mass Spectrometry/*methods
MH  - Mentha/chemistry
MH  - *Software
EDAT- 2012/10/16 06:00
MHDA- 2013/02/05 06:00
CRDT- 2012/10/16 06:00
PHST- 2012/06/11 00:00 [received]
PHST- 2012/09/15 00:00 [revised]
PHST- 2012/09/17 00:00 [accepted]
PHST- 2012/10/16 06:00 [entrez]
PHST- 2012/10/16 06:00 [pubmed]
PHST- 2013/02/05 06:00 [medline]
AID - S0021-9673(12)01457-4 [pii]
AID - 10.1016/j.chroma.2012.09.045 [doi]
PST - ppublish
SO  - J Chromatogr A. 2012 Nov 16;1264:13-21. doi: 10.1016/j.chroma.2012.09.045. Epub 
      2012 Sep 23.