差异代谢物ROC曲线分析
ROC曲线(receiver operating characteristic),亦名受试者工作特征曲线或感受性曲线,是根据一系列不同的二分类方式(分界值或决定阈),以真阳性率(灵敏度)为纵坐标,假阳性率(1-特异度)为横坐标绘制的曲线。代谢组学数据分析获得差异代谢物后,采用ROC曲线来评价并筛选潜在的生物标记物,所使用的分析软件为R(v3.2.1)。
ROC曲线下面积(Area Under Curve,AUC)被用来评估生物标记物对于预测事件发生的灵敏度和特异性,每个代谢物的灵敏度和特异性由ROC曲线的最佳阈值决定[1]。AUC值在0.5~1.0之间,AUC值越接近于1,预测的准确性越高。通常来说,AUC值在 0.5~0.7时预测准确性较低,AUC值在0.7~0.9时有一定预测准确性,AUC值在0.9以上时有较高预测准确性,当AUC值 = 0.5时,该生物标记物对于预测事件发生完全不起作用,无预测价值[2]。
本实验中所得差异代谢物的AUC值见下表:
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AUC | Ci1 | Ci2 | specificity | sensitivity | threshold | |
---|---|---|---|---|---|---|
(2E)-Hexenal | 0.967 | 0.897 | 1 | 0.923 | 0.929 | 5519694.81275109 |
Benzaldehyde | 0.934 | 0.839 | 1 | 0.846 | 1 | 231775.589758718 |
Galactitol | 0.907 | 0.786 | 1 | 0.846 | 1 | 1779175.91658678 |
6-methyl-5-Hepten-2-one | 0.896 | 0.736 | 0.988 | 0.923 | 0.786 | 2535951.57949811 |
Pipecolic acid | 0.874 | 0.669 | 0.977 | 0.769 | 0.786 | 2672419.54480469 |
Sabinol | 0.868 | 0.673 | 0.977 | 0.769 | 0.786 | 1895618.27956734 |
12(S)-HETE | 0.868 | 0.742 | 0.973 | 0.692 | 0.857 | 258956.09963467 |
Docosanol | 0.846 | 0.678 | 0.984 | 0.923 | 0.714 | 354900.880815504 |
Epsilon-Caprolactam | 0.838 | 0.618 | 0.945 | 0.846 | 0.786 | 6485998.41531382 |
Norethisterone Acetate | 0.835 | 0.624 | 0.963 | 0.846 | 0.714 | 347123.104452211 |
L-Norvaline | 0.832 | 0.628 | 0.978 | 0.846 | 0.714 | 14418385.6026413 |
Acetylcholine Chloride | 0.824 | 0.65 | 0.932 | 0.769 | 0.714 | 2904700.30814442 |
Creatine | 0.794 | 0.615 | 0.922 | 0.769 | 0.786 | 4969126.1985731 |
Keto-D-Fructose | 0.791 | 0.607 | 0.967 | 0.769 | 0.857 | 317217.651702985 |
5-Oxo-D-Proline | 0.786 | 0.637 | 0.886 | 0.769 | 0.714 | 5858379.40315801 |
Adenosine | 0.78 | 0.61 | 0.924 | 0.692 | 0.786 | 458432.40849702 |
N-Methylisoleucine | 0.777 | 0.577 | 0.927 | 1 | 0.643 | 300422.819183567 |
Kynurenine | 0.761 | 0.59 | 0.893 | 0.769 | 0.786 | 781811.932283332 |
Beclomethasone | 0.758 | 0.61 | 0.902 | 0.692 | 0.786 | 1783201.68480863 |
Phosphatidylethanolamine lyso alkenyl 18:1 | 0.75 | 0.542 | 0.888 | 0.769 | 0.714 | 1354071.91844142 |
4-Hydroxy-L-Proline | 0.742 | 0.562 | 0.894 | 0.692 | 0.857 | 1194954.04185626 |
L-Phenylalanine | 0.734 | 0.516 | 0.895 | 0.769 | 0.714 | 387521.853882596 |
UMP | 0.731 | 0.415 | 0.884 | 0.615 | 0.786 | 429646.764997993 |
Phosphatidylethanolamine lyso alkenyl 16:0 | 0.731 | 0.506 | 0.876 | 0.769 | 0.714 | 1009454.82524949 |
8,11-Eicosadiynoic acid | 0.725 | 0.566 | 0.885 | 0.615 | 0.786 | 912965.081173968 |
Fumaric acid | 0.717 | 0.534 | 0.878 | 0.615 | 0.714 | 2808373.26913732 |
All-Cis-Docosa-4,7,10,13,16,19-Hexaenoic acid | 0.709 | 0.511 | 0.882 | 0.692 | 0.643 | 643965.822084904 |
3-Amino-2-Naphthoic acid | 0.703 | 0.48 | 0.911 | 0.615 | 0.929 | 2949480.10151322 |
Asp-Phe | 0.701 | 0.476 | 0.878 | 0.846 | 0.571 | 1646903.45026831 |
3-Hydroxy-3-Methylglutaric acid | 0.698 | 0.492 | 0.868 | 0.538 | 0.857 | 1018916.93267367 |
Vanillylmandelic acid | 0.687 | 0.462 | 0.855 | 0.846 | 0.571 | 5509484.06804944 |
3-Hydroxyflavone | 0.679 | 0.459 | 0.857 | 0.692 | 0.714 | 11890264.3598698 |
Taurine | 0.67 | 0.497 | 0.888 | 0.769 | 0.5 | 5073098.49944163 |
Phosphatidylethanolamine lyso alkenyl 18:0 | 0.67 | 0.501 | 0.837 | 0.692 | 0.714 | 1160768.80753277 |
PE(16:0/0:0) | 0.635 | 0.45 | 0.801 | 0.769 | 0.571 | 1640502.84171626 |
L-Methionine | 0.632 | 0.487 | 0.789 | 0.462 | 0.786 | 14283775.0961317 |
Sebacic acid | 0.632 | 0.467 | 0.841 | 0.538 | 0.929 | 58551.0049985665 |
Phosphatidylethanolamine lyso 16:0 | 0.632 | 0.399 | 0.852 | 0.538 | 0.786 | 541580.094194516 |
PE(18:1(9Z)/0:0) | 0.632 | 0.47 | 0.806 | 0.769 | 0.571 | 944816.252767406 |
Cortisol | 0.626 | 0.424 | 0.852 | 0.538 | 0.786 | 221472.174644149 |
D-Erythro-Sphingosine C-17 | 0.621 | 0.39 | 0.816 | 0.538 | 0.786 | 2296333.27938483 |
5-Oxo-L-Proline | 0.621 | 0.427 | 0.804 | 0.538 | 0.857 | 1398758.93647414 |
(S)-(-)-2-Hydroxyisocaproic acid | 0.621 | 0.423 | 0.823 | 0.615 | 0.786 | 538725.593591991 |
1-Hydroxybenzotriazole | 0.613 | 0.421 | 0.782 | 0.692 | 0.643 | 1610008.76384544 |
2-(4-Morpholinyl)Benzothiazole | 0.613 | 0.39 | 0.895 | 0.692 | 0.714 | 438023.621852995 |
Deethylatrazine | 0.602 | 0.419 | 0.794 | 0.692 | 0.571 | 12416427.8702719 |
(R)-Carnitine | 0.593 | 0.394 | 0.772 | 0.769 | 0.571 | 39109885.5183928 |
Butenoyl PAF | 0.582 | 0.401 | 0.855 | 1 | 0.429 | 4045702.86591853 |
L-Cystine | 0.577 | 0.364 | 0.758 | 0.692 | 0.643 | 300051.504272603 |
L-Tryptophan | 0.569 | 0.404 | 0.811 | 0.615 | 0.643 | 94058982.7214131 |
2,3,4-Trihydroxybutanoic acid | 0.569 | 0.325 | 0.782 | 0.462 | 0.857 | 514198.374150581 |
Biliverdin | 0.566 | 0.435 | 0.775 | 0.769 | 0.5 | 611173.670833843 |
p-Tolyl Sulfate | 0.56 | 0.329 | 0.741 | 0.692 | 0.5 | 3922678.35130709 |
2-Hydroxyhexadecanoic acid | 0.558 | 0.415 | 0.723 | 0.769 | 0.429 | 574828.045646409 |
L-Leucine | 0.555 | 0.325 | 0.772 | 0.615 | 0.643 | 18765839.051333 |
(R)-2-Hydroxycaprylic acid | 0.555 | 0.354 | 0.792 | 0.538 | 0.643 | 69284.4387239315 |
Creatinine | 0.549 | 0.349 | 0.681 | 0.615 | 0.571 | 12314554.2069339 |
Melanin | 0.544 | 0.348 | 0.747 | 0.769 | 0.429 | 1308603.87877125 |
Catechol | 0.536 | 0.355 | 0.758 | 0.769 | 0.571 | 4529228.17310944 |
Phosphatidylinositol lyso 20:4 | 0.536 | 0.304 | 0.733 | 0.846 | 0.5 | 10006588.46135 |
3,4-Dihydroxyphenyl Ethanol | 0.53 | 0.332 | 0.75 | 0.769 | 0.643 | 5917540.49076326 |
1,8-Cineole | 0.527 | 0.358 | 0.691 | 0.692 | 0.571 | 2392493.61733086 |
D-beta-Hydroxybutyric acid | 0.525 | 0.364 | 0.713 | 0.615 | 0.571 | 581041.114311678 |
1-O-Palmitoyl-Sn-Glycero-3-Phosphocholine | 0.525 | 0.31 | 0.702 | 0.769 | 0.5 | 136083096.79347 |
Glycine Betaine | 0.522 | 0.35 | 0.739 | 0.615 | 0.786 | 69148016.7885989 |
L-Arginine | 0.508 | 0.281 | 0.708 | 0.769 | 0.5 | 1836029.41936969 |
Salicylate | 0.503 | 0.294 | 0.709 | 0.462 | 0.714 | 1585681.42126575 |
Dimethyl Phthalate | 0.503 | 0.291 | 0.697 | 0.692 | 0.5 | 471292.231842193 |
Hexadecanamide | 0.5 | 0.243 | 0.702 | 0.769 | 0.571 | 197301.736592197 |
Phosphatidylinositol lyso 16:0 | 0.5 | 0.23 | 0.763 | 0.462 | 0.786 | 545977.303665812 |
PC(14:0/0:0) | 0.492 | 0.276 | 0.665 | 0.538 | 0.571 | 6062216.60990878 |
Phosphatidylethanolamine lyso 20:3 | 0.492 | 0.275 | 0.739 | 0.692 | 0.5 | 72521.6604129384 |
N-Benzoylglycine | 0.489 | 0.342 | 0.745 | 0.615 | 0.5 | 519711.270656609 |
Farnesyl Acetone | 0.481 | 0.294 | 0.678 | 0.615 | 0.643 | 369638.468768141 |
L-Isoleucine | 0.478 | 0.313 | 0.658 | 0.538 | 0.571 | 9866199.29518849 |
enantio-PAF C-16 | 0.475 | 0.313 | 0.679 | 0.615 | 0.5 | 221856484.863391 |
2-Aminooctanoic acid | 0.473 | 0.241 | 0.665 | 0.538 | 0.643 | 697094.878096285 |
Gamma-Glu-Leu | 0.47 | 0.248 | 0.695 | 0.538 | 0.571 | 366801.42699973 |
4-Hydroxyphenylacetic acid | 0.467 | 0.207 | 0.647 | 0.538 | 0.571 | 13141250.1702346 |
10-Hydroxycapric acid | 0.464 | 0.292 | 0.707 | 0.615 | 0.5 | 85514.0685448594 |
p-Tolualdehyde | 0.459 | 0.228 | 0.642 | 0.538 | 0.571 | 4052360.15286895 |
Perfluorooctanoic acid | 0.448 | 0.196 | 0.691 | 0.538 | 0.571 | 1046802.54141993 |
Uric acid | 0.396 | 0.258 | 0.604 | 0.538 | 0.5 | 7509037.52787913 |
Hypoxanthine | 0.393 | 0.19 | 0.62 | 0.538 | 0.643 | 2251721.19529204 |
注:Name,代谢物名称;AUC,ROC曲线下的面积;Ci1,95% CI下限;Ci2,95% CI上限;specificity,特异性值;sensitivity,敏感性值;threshold,鉴别阈值