A Data Deposition Platform for Sharing Nuclear Magnetic Resonance Data

Abstract

Nuclear magnetic resonance (NMR) data are rarely deposited in open databases, leading to loss of critical scientific knowledge. Existing data reporting methods (images, tables, lists of values) contain less information than raw data and are poorly standardized. Together, these issues limit FAIR (findable, accessible, interoperable, reusable) access to these data, which in turn creates barriers for compound dereplication and the development of new data-driven discovery tools. Existing NMR databases either are not designed for natural products data or employ complex deposition interfaces that disincentivize deposition. Journals, including the Journal of Natural Products (JNP), are now requiring data submission as part of the publication process, creating the need for a streamlined, user-friendly mechanism to deposit and distribute NMR data.

Figure 1.

Workflow illustrating the common data types and example destinations during the data lifecycle for natural products discovery. Notably, most NMR and bioassay data are not currently deposited in open repositories, precluding their reuse by the scientific community.

Figure 2:

Schematic of data deposition workflow. Blue boxes represent steps in the deposition process on the frontend webserver. Green boxes represent actions taken on the backend server to validate and standardize submitted data. The orange box represents the main NP-MRD database, to which deposited data are transmitted and from which the insertion report is returned.

Figure 3.

A) Workflow of literature tracking module. Blue boxes denote steps in the automated literature tracking pipeline. Green boxes denote information passed from one step in the process to the next. B) Screenshot example of customized NMR data submission page.