PMID- 22342183
OWN - NLM
STAT- MEDLINE
DCOM- 20121205
LR  - 20231213
IS  - 1873-3778 (Electronic)
IS  - 0021-9673 (Linking)
VI  - 1255
DP  - 2012 Sep 14
TI  - A novel approach to transforming a non-targeted metabolic profiling method to a 
      pseudo-targeted method using the retention time locking gas chromatography/mass 
      spectrometry-selected ions monitoring.
PG  - 228-36
LID - 10.1016/j.chroma.2012.01.076 [doi]
AB  - Non-targeted metabolic profiling is the most widely used method for metabolomics. 
      In this paper, a novel approach was established to transform a non-targeted 
      metabolic profiling method to a pseudo-targeted method using the retention time 
      locking gas chromatography/mass spectrometry-selected ion monitoring 
      (RTL-GC/MS-SIM). To achieve this transformation, an algorithm based on the 
      automated mass spectral deconvolution and identification system (AMDIS), GC/MS 
      raw data and a bi-Gaussian chromatographic peak model was developed. The 
      established GC/MS-SIM method was compared with GC/MS-full scan (the total ion 
      current and extracted ion current, TIC and EIC) methods, it was found that for a 
      typical tobacco leaf extract, 93% components had their relative standard 
      deviations (RSDs) of relative peak areas less than 20% by the SIM method, while 
      88% by the EIC method and 81% by the TIC method. 47.3% components had their 
      linear correlation coefficient higher than 0.99, compared with 5.0% by the EIC 
      and 6.2% by TIC methods. Multivariate analysis showed the pooled quality control 
      samples clustered more tightly using the developed method than using GC/MS-full 
      scan methods, indicating a better data quality. With the analysis of the variance 
      of the tobacco samples from three different planting regions, 167 differential 
      components (p<0.05) were screened out using the RTL-GC/MS-SIM method, but 151 and 
      131 by the EIC and TIC methods, respectively. The results show that the developed 
      method not only has a higher sensitivity, better linearity and data quality, but 
      also does not need complicated peak alignment among different samples. It is 
      especially suitable for the screening of differential components in the metabolic 
      profiling investigation.
CI  - Copyright (c) 2012 Elsevier B.V. All rights reserved.
FAU - Li, Yong
AU  - Li Y
AD  - CAS Key Laboratory of Separation Science for Analytical Chemistry, Dalian 
      Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
FAU - Ruan, Qiang
AU  - Ruan Q
FAU - Li, Yanli
AU  - Li Y
FAU - Ye, Guozhu
AU  - Ye G
FAU - Lu, Xin
AU  - Lu X
FAU - Lin, Xiaohui
AU  - Lin X
FAU - Xu, Guowang
AU  - Xu G
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20120202
PL  - Netherlands
TA  - J Chromatogr A
JT  - Journal of chromatography. A
JID - 9318488
RN  - 0 (Ions)
RN  - 0 (Plant Extracts)
RN  - IY9XDZ35W2 (Glucose)
SB  - IM
MH  - Algorithms
MH  - Analysis of Variance
MH  - Gas Chromatography-Mass Spectrometry/*methods
MH  - Glucose/chemistry
MH  - Ions/analysis/chemistry
MH  - Metabolomics/*methods
MH  - Multivariate Analysis
MH  - Plant Extracts/analysis/chemistry
MH  - Plant Leaves/chemistry
MH  - Reproducibility of Results
MH  - Software
MH  - Nicotiana/chemistry
EDAT- 2012/02/22 06:00
MHDA- 2012/12/10 06:00
CRDT- 2012/02/21 06:00
PHST- 2011/11/14 00:00 [received]
PHST- 2012/01/25 00:00 [revised]
PHST- 2012/01/26 00:00 [accepted]
PHST- 2012/02/21 06:00 [entrez]
PHST- 2012/02/22 06:00 [pubmed]
PHST- 2012/12/10 06:00 [medline]
AID - S0021-9673(12)00202-6 [pii]
AID - 10.1016/j.chroma.2012.01.076 [doi]
PST - ppublish
SO  - J Chromatogr A. 2012 Sep 14;1255:228-36. doi: 10.1016/j.chroma.2012.01.076. Epub 
      2012 Feb 2.