R FiBiCo script for: Targeting bioactive compounds in natural extracts - Development of a comprehensive workflow combining chemical and biological data

R FiBiCo script related to the publication : "Targeting bioactive compounds in natural extracts - Development of a comprehensive workflow combining chemical and biological data"

This bioinformatics script (encoded with R Studio software) is based on the combination of four statistical models (Spearman, F-PCA, PLS, PLS-DA). After uploading a data matrix containing peak area information and associated bioactivity data (originating from a bioactive extract), it allows to generate of a “Super list” of potential bioactive compounds together with a predictive score.

After defining the parameters in the first step corresponding to your own data (filepath, number of groups, colours, ..etc), select all lines (CTRL+A or CMD+A) and run all lines (CTRL+Enter).

本R语言FiBiCo脚本关联于发表论文《靶向天然提取物中的生物活性化合物——构建融合化学与生物数据的完整工作流》（Targeting bioactive compounds in natural extracts - Development of a comprehensive workflow combining chemical and biological data）。
这款采用RStudio开发的生物信息学脚本整合了四种统计模型：斯皮尔曼（Spearman）相关分析、F主成分分析（F-PCA）、偏最小二乘回归（PLS）以及偏最小二乘判别分析（PLS-DA）。当上传包含峰面积信息与关联生物活性数据（源自生物活性提取物）的数据矩阵后，该脚本可生成潜在生物活性化合物的“超级列表”及对应的预测评分。
用户可在第一步根据自有数据定义相关参数（包括文件路径、分组数量、配色方案等），随后全选所有代码行（可通过快捷键CTRL+A或CMD+A实现）并运行全部代码（可通过快捷键CTRL+Enter执行）。