Additional file 1 of Fuzzy identification of bioactive components for different efficacies of rhubarb by the back propagation neural network association analysis of UPLC-Q-TOF/MSE and integrated effects
Creators: name: Chen, Jia-Qian
name: Chen, Yan-Yan
name: Du, Xia
name: Tao, Hui-Juan
name: Pu, Zong-Jin
name: Shi, Xu-Qin
name: Yue, Shi-Jun
name: Zhou, Gui-Sheng
name: Shang, Er-Xin
name: Tang, Yu-Ping
name: Duan, Jin-Ao
Publisher: name: figshare
Year: 2022
Subjects: subject: Medicine
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Science Policy

description: Additional file 1: Table S1. Information of 28 chemical references of rhubarb. Table S2. The full-spectrum information database of chemical compounds of rhubarb. Table S3. Relative contents of 108 chemical components from rhubarb samples (n = 3). Table S4. The scoring coefficient matrix of E1 (10 indicators, KMO = 0.548 &amp; significance of Bartlett’s Test = 0, initial eigenvalue &gt; 0.8, on behalf of 80.834% raw data). Table S5. The scoring coefficient matrix of E2 (13 indicators, KMO = 0.562 &amp; significance of Bartlett’s Test = 0, initial eigenvalue &gt; 0.7, on behalf of 82.112% raw data). Table S6. The scoring coefficient matrix of E3 (16 indicators, KMO = 0.646 &amp; significance of Bartlett’s Test = 0, initial eigenvalue &gt; 0.7, on behalf of 78.44% raw data). Table S7. The scoring coefficient matrix of E4 (10 indicators excluding APTT with the worst correlation, KMO = 0.55 &amp; significance of Bartlett’s Test = 0, initial eigenvalue &gt; 0.65, on behalf of 84.936% raw data). Table S8. The scoring coefficient matrix of E5 (15 indicators, KMO = 0.807 &amp; significance of Bartlett’s Test = 0, initial eigenvalue &gt; 0.65, on behalf of 87.993% raw data). Table S9. Normal distribution test parameters of the integration E1 in each group. Table S10. Normal distribution test parameters of the integration E2 in each group. Table S11. Normal distribution test parameters of the integration E3 in each group. Table S12. Normal distribution test parameters of the integration E4 in each group. Table S13. Normal distribution test parameters of the integration E5 in each group. Table S14. The predicted (P), true (T) and their relative error (R) values of test samples in single, double and three hidden layers. Table S15. The predicted (P), true (T) and their relative error (R) values of test samples in a different number of neurons per hidden layer. Table S16. The predicted (P), true (T) and their relative error (R) values of test samples in different learning rates. Table S17. Decision weights over 0.01 of rhubarb components ranking by their total weights (the ordinal number after the values represents the top 10 order in each effect respectively; weights &lt; 0.01 are ignored by “-”). Table S18. Identification of the top 10 components in total decision weights of five effects. Table S19. Identification of the top 10 components in E1.Table S20. Identification of the top 10 components in E2. Table S21. Identification of the top 10 components in E3. Table S22. Identification of the top 10 components in E4. Table S23. Identification of the top 10 components in E5.Figure S1. The LC-MS profiling related to different extraction methods: effect of extraction solvents (A), extraction time (B), extraction sequence and incorporation (C) on the difference of composition changes. Figure S2. E1 indexes: defecation characteristics of first black stool time (A1), the number of black stools (A2), fecal weights within 12 h (A3); colonic content weights (B1), organ coefficients of colon (B2) and stomach (B3) after dissection; MTL (C1), SS (C2), VIP (C3) in mouse serum; AchE (D) in duodenal tissues. (n = 8, mean ± SD). Figure S3. E2 indexes: TG (A) in mouse serum; Na+-K+-ATPase (B1), TNF-α (B2), IL-1β (B3) in duodenal tissues; representative exposed protein bands (C) and corresponding grayscale ratios of p-NF-κB p65 (C1), NF-κB p65 (C2), p-p38 (C3), p38 (C4), p-ERK (C5), ERK (C6), p-JNK (C7), JNK (C8), TLR4 (C9) in the colon of each group. (n = 8, mean ± SD). Figure S4. E3 indexes: the second measurement of anal temperatures (A); HSP-70 (B1), SOD (B2), NO (B3), TNF-α (B4), IL-1β (B5), IL-6 (B6) in mouse serum; representative exposed protein bands (C) and corresponding grayscale ratios of p-NF-κB p65 (C1), NF-κB p65 (C2), p-p38 (C3), p38 (C4), p-ERK (C5), ERK (C6), p-JNK (C7), JNK (C8), TLR4 (C9) in the colon of each group. (n = 6, mean ± SD). Figure S5. E4 indexes: TT (A1), PT (A2), APTT (A3), FIB (A4) in mouse plasma; TXB2 (B1), 6-keto-PGF1α (B2), ratios of TXB2 to 6-keto-PGF1α (B3), PGE2 (B4), ET-1 (B5), Mg2+ (B6), Ca2+ (B7) in the serum. (n = 6, mean ± SD). Figure S6. Cholestatic manifestations of weight changes (A) before and after ANIT modeling, representative serum color (B), livers and gallbladders (C) after morphological dissection in each mouse group. (n = 8, mean ± SD). Figure S7. E5 indexes: organ coefficients of liver (A1) and gallbladder (A2); T-SOD (B1), MDA (B2), GSH (B3), Fe3+ (B4) in the homogenate of liver tissues; ALT (C1), AST (C2), ALP (C3), Fe3+ (C4), GST (C5), GGT (C6), TBIL (C7), DBIL (C8), TBA (C9) in mouse serum. (n = 8, mean ± SD). Figure S8. The running program of BP neural network (a) including four parts: the network structure, algorithms, training progress and plots; running effect diagrams of E2 (b), E3 (c), E4 (d) and E5 (e) including the neural network performance (1), training state (2), regression analysis (3), comparison between the predicted and true values (4: the line is the prediction curve and “*” denotes the true value of each group).