Computational protocol: Enhancement of Anti-Inflammatory Activity of Aloe vera Adventitious Root Extracts through the Alteration of Primary and Secondary Metabolites via Salicylic Acid Elicitation

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Protocol publication

[…] All raw data obtained from GC-MS were converted to ASCII format. The raw data were reduced into 6 sec buckets and normalized by the total sum of intensities as previously reported . Raw data files obtained from UPLC-ESI-MS were exported to MZ-mine software version 2.1 and filtered through the Savitzky-Golay filter method to remove the noise. The baseline was then corrected and peaks were detected. Drifted retention time (RT) between replicated samples was adjusted through peak alignment. Finally RT was normalized to reduce the deviation of RT between peak lists, and data alignment was performed using RANSAC aligner.The peak lists resulting from GC-MS and UPLC-ESI-MS were evaluated using multivariate analysis with SIMCA-P 12.0 (Umetrics, Umeå, Sweden). Unsupervised principal component analysis (PCA) was performed, and supervised partial least square discriminant analysis (PLS-DA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) were processed to compare each elicitor-treated condition and obtain differential metabolites from the elicitor conditions. The major metabolites that were differential between the elicitor conditions were regarded as variable importance in the project (VIP) list and m/z having a cutoff score above the 1 was selected in the PLS-DA model.Statistical analysis of raw files obtained from GC-MS, UPLC-ESI-MS, and results of other experiments were carried out using Statistica Version 10 (StatSoft Inc., OK, USA), and the Tukey Honestly Significant Difference and Least Significant Difference test were performed at probability level of 0.05. […]

Pipeline specifications

Software tools mixOmics, Statistica
Application Miscellaneous
Chemicals Emodin, Malonyl Coenzyme A, Salicylic Acid