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. 2014 Oct 14;11(4):807–821. doi: 10.1007/s11306-014-0740-0

Table 2.

Results of Test #1 for the various platforms

Platform ID1 Mode Total features Discriminating features from independent analysis Number of identified standard molecules2 Discriminating features from CCSWA (r > 0.8) Features shared by both methods %1 of shared features Discriminating features from CCSWA (r > 0.9) Features shared by both methods %3 of shared features
N1 – 751 86 22 188 65 35 103 50 49
N2 – 252 93 24 43 33 77 30 22 73
N3 – 88 36 16 37 23 62 21 13 62
N4 – 9,699 NR 345 – 66
N5a – 233 133 23 110 68 62 60 43 72
O1P Pos 5,035 25 798 – 552
Q6P Pos 1,922 354 22 820 102 12 398 38 9.5
Q6N Neg 314 137 14 69 43 62 27 19 70
O3P Pos 1,827 265 23 194 194 100 158 158 100
O3N Neg 1,715 348 25 222 222 100 177 177 100
O4P Pos 2,668 11 433 – 256
Q1P Pos 1,181 118 21 129 108 84 104 95 91
Q1N Neg 1,288 210 13 171 171 100 152 152 100
Q2P Pos 1,688 440 NR 472 415 88 388 373 96
Q2N Neg 2,492 153 NR 268 149 56 203 143 70
Q3P Pos 908 167 13 184 83 45 144 66 46
Q4P Pos 909 202 23 176 85 48 151 74 49
Q4N Neg 438 74 15 58 58 100 52 52 100
Q5Pa Pos 6,992 2215 20 1431 1430 100 970 970 100
Q5Na Neg 5,167 1137 22 475 474 100 257 257 100
T1Pa Pos 580 192 22 139 139 100 117 117 100
T1Na Neg 398 101 14 77 77 100 66 66 100

Total number of features, number of discriminating features per statistical method and number of discriminating features shared by the two statistical methods for each instrument

aThese instruments are located on the same platform

1N for NMR spectrometer, Q for QTOF mass spectrometer, O for Orbitrap mass spectrometer, T for TOF mass spectrometer. The P or N appended to the mass spectrometer identifier number denotes positive or negative ionisation mode, respectively

2Annotated standard molecules detected by each laboratory are reported in online resource Table 3; annotation was performed only on features that statistically differed in the spiked samples, except for partners O1, Q2 and N4 (NR for non-reported)

3The percentage of discriminating features (selected by the CCSWA) that were also selected as discriminating by the simple statistical analysis carried out by each participating laboratory