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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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The Open Spectral Database: an open platform for sharing and searching spectral data.

Stuart J Chalk¹

¹Department of Chemistry, University of North Florida, Jacksonville, FL 32224 USA.

Journal of Cheminformatics

|November 1, 2016

Summary

This summary is machine-generated.

The Open Spectral Database (OSDB) provides a centralized platform for spectral data submission and retrieval. This open-source resource facilitates searching and reusing chemical spectral data, promoting wider scientific accessibility.

Keywords:

JCAMP-DX Open data Open science REST API Scientific data model Spectral data XML

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Area of Science:

Chemistry
Data Science
Scientific Informatics

Background:

Existing spectral data resources are fragmented and difficult to reuse.
JCAMP-DX files can be compressed, hindering data accessibility.
A unified, open-access platform for spectral data is needed.

Purpose of the Study:

To introduce the Open Spectral Database (OSDB) as a solution for spectral data management.
To detail the OSDB's development, architecture, and features.
To promote open access and community contribution to chemical spectral data.

Main Methods:

Development of a web-based platform using open-source tools.
Implementation of a Representational State Transfer (REST) Application Programming Interface (API).
Utilizing a combination of PHPStorm, CakePHP, MySQL, and GitHub for development.

Main Results:

The OSDB website launched in November 2015.
A GitHub repository was established for collaborative development.
The OSDB supports data submission, multiple export formats, and chemical identifier searching.

Conclusions:

The OSDB offers a robust solution for ingesting, curating, and exposing open chemical data.
The chosen software stack facilitates the development of REST-based data platforms.
The project aims to increase the availability of chemical data for both human and computer access.