cheminfo

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cheminfo
Original author(s) Luc Patiny
Developer(s) Patiny et al.[1]
Initial release May 16, 2017 (2017-05-16)[2]
Stable release

1.0  (June 23, 2021; 19 months ago (2021-06-23))

[±]
Written in Various
Operating system Linux
Platform Browser-based
Type Laboratory informatics software
License(s) MIT License
Website cheminfo.github.io

cheminfo is an open-source electronic laboratory notebook (ELN) that "integrates tools from the cheminfo ecosystem into a fast and lightweight laboratory notebook that runs in your browser."[3] The ELN appears to be a conglomeration of more than 150 open-source GitHub packages[3] that are compiled into a single application and run over Docker.[4] A 2016 description of the ELN states[5]:

The ELN is a multi-user environment that can track revision history, attach and store large spectral data files and search chemical reaction information. Analytical results associated with any molecule can be retrieved and processed in real time. The ELN will be universally accessible by utilizing modern web browsers as the user interface. The database can be located remotely on a partner server or installed locally if particular labs have sufficient local IT support and resources.

Product history

Little is known about the history of the ELN. A 2016 paper published in RIO states that "the ELN was initially developed using open-source cheminformatics tools at the Swiss Federal Institute of Technology."[5] The first iteration of the software appears to have been released in May 2017.[2]

Features

Known features of the cheminfo ELN include[3]:

  • support for diagrams, tables, and textual content
  • chemical characterizations
  • image analysis
  • linear algebra
  • automatic chemical data retrieval and computation
  • predict and assign NMR spectra
  • analyze mass spectra by matching fragment
  • deconvolve pectra
  • inventory tracking
  • pattern prediction
  • automatic or drag-and-drop data uploads
  • deep metadata support
  • data format standardization for meeting FAIR principles
  • machine-readable archives

Hardware/software requirements

Can largely be ran on an older computer with 8GB of RAM, an older CPU, and a moderately sized hard drive. Docker and docker-compose are used for the easiest installation. Consult the documentation for the ELN.

Videos, screenshots, and other media

Entities using cheminfo ELN

Swiss Federal Institute of Technology

Further reading

  • Patiny, L.; Zasso, M.; Kostro, D. et al. (2018). "The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public". MRC 56 (6): 520–528. doi:10.1002/mrc.4669. 
  • Smith, C.C.; Todd, M.; Patiny, L. et al. (2016). "SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists". RIO 2: e9995. doi:10.3897/rio.2.e9995. 


External links

References

  1. "Contributors". GitHub. https://cheminfo.github.io/team. Retrieved 02 May 2021. 
  2. 2.0 2.1 Cheminfo (16 May 2017). "We just finished our new electronic laboratory notebook designed for organic chemists". Facebook. https://www.facebook.com/cheminformatic/posts/1867139263559177. Retrieved 02 May 2021. 
  3. 3.0 3.1 3.2 "The cheminfo ecosystem". GitHub. https://cheminfo.github.io/about. Retrieved 02 May 2021. 
  4. Zasso, M.; Kostro, D.; Patiny, L. et al.. "cheminfo / roc-eln-docker". GitHub. https://github.com/cheminfo/roc-eln-docker. Retrieved 02 May 2021. 
  5. 5.0 5.1 Smith, C.C.; Todd, M.; Patiny, L. et al. (2016). "SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists". RIO 2: e9995. doi:10.3897/rio.2.e9995.