Global Natural Products Social Molecular Networking

Global Natural Products Social Molecular Networking (GNPS) is a web-based mass spectrometry ecosystem that aims to be an open-access knowledge base for community-wide organization and sharing of raw, processed or identified tandem mass (MS/MS) spectrometry data. GNPS aids in identification and discovery throughout the entire life cycle of data; from initial data acquisition and analysis, to post publication exploration. GNPS provides the ability to analyze a data set and to compare it to all publicly available datasets by building on the computational infrastructure of the University of California San Diego (UCSD) Center for Computational Mass Spectrometry (CCMS), and providing public dataset deposition and/or retrieval through the Mass Spectrometry Interactive Virtual Environment (MassIVE) data repository. To provide open and transparent solutions for mass spectrometry (MS) data reuse, data sharing, and analysis reproducibility, the GNPS Dashboard collaborative interactive web application, provides tools to facilitate the exploration of liquid and gas chromatography(LC/GC)–mass spectrometry (MS) data for collaborative examination. The GNPS Dashboard is a hands-on platform for use of private and publicly available MS data, including files stored at long-term MS data repositories such as GNPS/MassIVE, MetaboLights, ProteomeXchange, and the Metabolomics Workbench.

全球天然产物社交分子网络（Global Natural Products Social Molecular Networking，以下简称GNPS）是一款基于网页的质谱生态系统，旨在构建开放获取的知识库，用于在社区层面组织与共享原始、经处理或已完成鉴定的串联质谱（tandem mass spectrometry，MS/MS）数据。GNPS可覆盖数据的完整生命周期，助力鉴定与发现工作，涵盖从初始数据采集与分析，到论文发表后的探索全流程。GNPS依托加州大学圣地亚哥分校（University of California San Diego，UCSD）计算质谱中心（Center for Computational Mass Spectrometry，CCMS）的计算基础设施，支持单条数据集的分析，并将其与所有公开可用数据集进行比对；同时通过质谱交互式虚拟环境（Mass Spectrometry Interactive Virtual Environment，MassIVE）数据仓储，实现公开数据集的提交与/或获取。为解决质谱法（mass spectrometry，MS）数据复用、共享及分析可重复性的需求，GNPS仪表盘（GNPS Dashboard）这款协作式交互式网页应用，提供了一系列工具，以支持对液相色谱与气相色谱（liquid and gas chromatography，LC/GC）-质谱（MS）数据进行探索，助力协作研究。GNPS仪表盘是一款实操型平台，可用于访问私有与公开可用的MS数据，涵盖存储于GNPS/MassIVE、代谢组学知识库（MetaboLights）、蛋白质组学互换数据库（ProteomeXchange）及代谢组学工作台（Metabolomics Workbench）等长期质谱数据仓储中的文件。

搜集汇总

背景与挑战

背景概述

Global Natural Products Social Molecular Networking (GNPS) 是一个基于网络的质谱生态系统，旨在作为开放获取的知识库，支持社区范围内原始、处理或注释的质谱数据的组织与共享。它帮助用户在从初始数据采集到发布后的整个生命周期中进行分子识别与发现，并通过与加州大学圣地亚哥分校计算质谱中心的合作，提供公共数据集存储和检索功能。