** The Celastraceae Set **

This repository gathers scripts used for the datanote paper "UHPLC-HRMS/MS Untargeted Metabolomic Profiling of a Set of Natural Extracts from Celastraceae Family"

Intro

The purpose of this publicatio is to describe the chromatographic and spectral data obtained from the profiling of a unique set of 76 plant exatracts from the Celastraceae Family. Their exploration makes the object of the current Data Descriptor.

Partners

Pierre-Fabre Laboratories

• https://www.pierre-fabre.com/en

Phytochemistry & Bioactive Natural Products

• School of Pharmaceutical Sciences, University of Geneva, CMU, Rue Michel-Servet 1, CH-1211 Geneva 4, Switzerland
• https://ispso.unige.ch/phytochimie/index.php

Methods Used

• High-Resolution Mass Spectrometry
• Computational Mass Spectrometry (molecular networking, metabolite annotation etc.)
• Data Visualization

Project Abstract

Natural products exhibit interesting structural features and significant biological activities. However, the discovery of new and bioactive molecules is frequently impeded by the chemical complexity of the biological matrices. Therefore, while collections of natural extracts possess tremendous potential for chemical novelty, exploiting them within drug-discovery initiatives can be challenging. This Data Descriptor discloses the public availability of a dataset resulting from the untargeted liquid chromatography-mass spectrometry profiling of 76 natural extracts of the Celastraceae family. The spectral annotation results and related chemical and taxonomic metadata are shared, along with proposed examples of data reuse. With the aid of newly developed repository-level data analysis pipelines, this data can be further studied by researchers exploring the chemical diversity of natural products and this can serve as a reference sample set for deep metabolome investigation of this plant family.

Data availability

Raw Data are available in the the MassIVE repository MSV000087970.

Publication interactive images

Fig 2c Celastraceae Set Interactive PCA in POSITIVE Ionization Mode

Fig 2d Celastraceae Set Interactive PCA in NEGATIVE Ionization Mode

Fig 4a Celastraceae Set Interactive Sunburstplot in POSITIVE Ionization Mode

Fig 4b Celastraceae Set Interactive Sunburstplot in NEGATIVE Ionization Mode

Fig 4c Celastraceae Family Interactive Sunburstplot of reported compounds

Fig 5a TMAP Visualization of Annotation Coverage in POSITIVE Ionization Mode

Fig 5b Chemical Class Cnnotation Coverage in POSITIVE Ionizatio Mode

Additional files

QCs Interactive heatmap in POSITIVE Ionization Mode

QCs Interactive heatmap in NEGATIVE Ionization Mode

Contributors

Name	Twitter Handle
Luis Quiros-Guerrero	@luisquirosg