gas chromatography coupled to mass spectrometry
DESCRIPTION
Figure 1 . Metabolomics platform for the characterization of medicinal plants integrating GC/MS, LC/MS, alignment tools and statistical analysis using COVAIN (Sun & Weckwerth, 2012). Gas chromatography coupled to mass spectrometry. Liquid chromatography coupled to mass spectrometry. - PowerPoint PPT PresentationTRANSCRIPT
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Gas chromatography coupled to mass spectrometry
Liquid chromatography coupled to mass spectrometry
MetMAX – Data alignment
COVAIN – Data integration, Statistics and Modelling
Data mining
Figure 1. Metabolomics platform for the characterization of medicinal plants integrating GC/MS, LC/MS, alignment tools and statistical analysis using COVAIN (Sun & Weckwerth, 2012)
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Figure 2. HPLC/ESI(OrbiTrap)/MS profile (full msmode) of the crude hydroalcoholicextract of P. anserina (positive ion mode)
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Figure 3A. Sample patterns of the hydroalcoholic extracts of P.anserinaanalyzed by GC/MS.
P. anserina UniVie
P. anserina UniSa
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P. anserina UniVie
P. anserina UniSa
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Figure 3B.Scores plot of the hydroalcoholic extracts of P.anserinaanalyzed by LC/MS(only identified compounds used as variables).
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Figure 3C. Sample patterns of the hydroalcoholic extracts of P.anserina analyzed by LC/MS(all the compounds with RSD<25 used as variables).
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P. anserina UniVie
P. anserina UniSa
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Figure 4. Sample patterns of combined GC/MS and LC/MS data of the hydroalcoholic extracts of P.anserina.
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PC 1 (47.5%)PC 2 (24%)
PC 3
(12%
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12345PanserinaUniSaPanserinaUniVie
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Inte
nsity
/tota
l cou
nts
Figure 5. Relative quantitative analysis of genistein in the commercial products (1, 2, 3, 4, 5) and in the two hydroalcoholic crude extracts of P. anserina.
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Supplementary data
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Supplementary Figure 1.nanoLC/ESI(Orbitrap)/MS profile (full ms mode) of the crude hydroalcoholic extract of P. anserine and its commercial products (positive ion mode)
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Supplementary Figure 2.GC/EI(TSQ)/MS profile (full ms mode) of the crude hydroalcoholic extract of P. anserina and its commercial products (positive ion mode)
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Supplementary Figure 3. Loadings plot of the hydroalcoholic extracts of P.anserina analyzed by GC/MS.
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Supplementary Figure 4. Loadings plot of the hydroalcoholic extracts of P.anserina analyzed by LC/MS (identified compounds).
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Supplementary Figure 5 .Rt, LC/MS and LC/MSMS spectra comparison between reference standards and P. anserinahydroalcoholic extract compounds.A:chlorogenic acid, [M+Na]+: 377; B: genistein, [M+H]+: 271; C: quercetin 3-O-glucoside, [M+H]+: 465; D: kaempferol 3-O-glucoside, [M+H]+: 449; E: myricetin 3-O-rhamnoside [M+H]+: 465; F: quercetin 3-O-glucuronide [M+H]+: 479
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panserinaunisa120ngulposddep060412 07/04/2012 05:58:27
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MixSTD1_060412 #1754 RT: 19.02 AV: 1 NL: 1.34E4F: ITMS + c NSI d Full ms2 [email protected] [90.00-390.00]
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panserinaunisa120ngulposddep060412 #1694 RT: 19.17 AV: 1 NL: 1.45E2F: ITMS + c NSI d Full ms2 [email protected] [90.00-390.00]
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NL: 2.05E8m/z= 270.50-271.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS MixSTD1_060412
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NL: 1.26E7Base Peak F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
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MixSTD1_060412 #4130 RT: 45.86 AV: 1 NL: 3.39E2F: ITMS + c NSI d Full ms2 [email protected] [60.00-285.00]
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panserinaunisa120ngulposddep060412 #4112 RT: 46.91 AV: 1 NL: 2.69E2F: ITMS + c NSI d Full ms2 [email protected] [60.00-285.00]
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panserinaunisa120ngulposddep060412 07/04/2012 05:58:27
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NL: 1.94E8Base Peak F: FTMS + p NSI Full ms [150.00-1000.00] MS MixSTD1_060412
NL: 1.34E5m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00] MS MixSTD1_060412
NL: 4.20E7m/z= 464.50-465.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS MixSTD1_060412
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NL: 7.84E6m/z= 464.50-465.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
MixSTD1_060412 #3112 RT: 34.35 AV: 1 NL: 5.59E5F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00]
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panserinaunisa120ngulposddep060412 #3000 RT: 34.33 AV: 1 NL: 2.30E4F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00]
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panserinaunisa120ngulposddep060412 07/04/2012 05:58:27
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NL: 7.92E3Base Peak m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [110.00-460.00] MS MixSTD1_060412
NL: 2.38E7m/z= 448.50-449.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS MixSTD1_060412
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NL: 4.95E6m/z= 448.50-449.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
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panserinaunisa120ngulposddep060412 #3136 RT: 35.85 AV: 1 NL: 3.60E3F: ITMS + c NSI d Full ms2 [email protected] [110.00-460.00]
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NL: 0Base Peak m/z= 49.50-50.50 F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00] MS mixstd3_060412
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NL: 6.26E3Base Peak m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [120.00-490.00] MS panserinaunisa120ngulposddep060412
NL: 1.46E7m/z= 478.50-479.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
mixstd3_060412 #2910 RT: 34.34 AV: 1 NL: 4.00E3F: ITMS + c NSI d Full ms2 [email protected] [120.00-490.00]
150 200 250 300 350 400 450m/z
0
10
20
30
40
50
60
70
80
90
100
Relat
ive A
bund
ance
303.06
461.01398.90 443.25345.10 380.91317.00262.80241.21 275.01217.29158.56
panserinaunisa120ngulposddep060412 #2982 RT: 34.13 AV: 1 NL: 5.98E3F: ITMS + c NSI d Full ms2 [email protected] [120.00-490.00]
150 200 250 300 350 400 450m/z
0
10
20
30
40
50
60
70
80
90
100
Relat
ive A
bund
ance
303.06
317.07 461.08438.03424.91399.04299.16 347.01147.12 369.16256.93163.05 239.11183.20
D
E
F