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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 Presentation
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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 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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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.
Supplementary data
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)
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)
Supplementary Figure 3. Loadings plot of the hydroalcoholic extracts of P.anserina analyzed by GC/MS.
Supplementary Figure 4. Loadings plot of the hydroalcoholic extracts of P.anserina analyzed by LC/MS (identified compounds).
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
panserinaunisa120ngulposddep060412 07/04/2012 05:58:27
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NL: 8.88E3m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [90.00-390.00] MS MixSTD1_060412
NL: 6.03E6m/z= 376.50-377.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS MixSTD1_060412
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NL: 1.41E7Base Peak F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
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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: 1.94E8Base Peak F: FTMS + p NSI Full ms [150.00-1000.00] MS MixSTD1_060412
NL: 8.71E4m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [60.00-285.00] MS MixSTD1_060412
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: 4.55E5m/z= 270.50-271.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
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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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: 7.40E3Base Peak m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00] MS panserinaunisa120ngulposddep060412
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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NL: 3.03E7Base Peak F: FTMS + p NSI Full ms [150.00-1000.00] MS mixstd2_060412
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
RT: 24.96 - 41.99 SM: 11G
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36.80449.11
29.85449.11 33.08
449.0734.41449.11
38.87449.11
30.42449.11
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NL: 1.41E7Base Peak F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
NL: 1.10E4Base Peak m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [110.00-460.00] MS panserinaunisa120ngulposddep060412
NL: 4.95E6m/z= 448.50-449.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
MixSTD1_060412 #3242 RT: 35.77 AV: 1 NL: 9.48E3F: ITMS + c NSI d Full ms2 [email protected] [110.00-460.00]
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433.13303.05 345.01 383.14329.07 419.11185.30 223.32 238.90153.89 278.99
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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433.10329.17 345.06 403.18383.18315.08285.14177.68 256.43 440.40227.11205.27147.10panserinaunisa120ngulposddep060412 07/04/2012 05:58:27
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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
NL: 1.54E7m/z= 464.50-465.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS mixstd3_060412
RT: 30.66 - 36.18 SM: 11G
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303.0531.52597.15
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NL: 7.40E3Base Peak m/z= 50.00-2000.00 F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00] MS panserinaunisa120ngulposddep060412
NL: 7.84E6m/z= 464.50-465.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS panserinaunisa120ngulposddep060412
mixstd3_060412 #2804 RT: 33.10 AV: 1 NL: 2.44E3F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00]
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panserinaunisa120ngulposddep060412 #2910 RT: 33.31 AV: 1 NL: 2.69E3F: ITMS + c NSI d Full ms2 [email protected] [115.00-480.00]
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447.16428.91329.07 361.11 403.12285.09147.07 240.29 259.15 449.99208.93165.91e:\data\orbi\orbistdmix\mixstd3_060412 06/04/2012 22:19:43
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NL: 7.13E5m/z= 478.50-479.50 F: FTMS + p NSI Full ms [150.00-1000.00] MS mixstd3_060412
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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]
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panserinaunisa120ngulposddep060412 #2982 RT: 34.13 AV: 1 NL: 5.98E3F: ITMS + c NSI d Full ms2 [email protected] [120.00-490.00]
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