Shawndouglas: Created as needed.

2021-05-02T15:23:19Z

Created as needed.

New page

{{lowercase title}}
{{Infobox software
| name = cheminfo
| title = cheminfo
| logo = 
| screenshot = 
| caption =
| collapsible =
| author = Luc Patiny
| developer = Patiny ''et al.''<ref name="cheminfoTeam">{{cite web |url=https://cheminfo.github.io/team |title=Contributors |work=GitHub |accessdate=02 May 2021}}</ref>
| released = {{Start date|2017|05|16}}<ref name="CheminfoWeJustFinished17">{{cite web |url=https://www.facebook.com/cheminformatic/posts/1867139263559177 |title=We just finished our new electronic laboratory notebook designed for organic chemists |author=Cheminfo |work=Facebook |date=16 May 2017 |accessdate=02 May 2021}}</ref>
| discontinued =
| frequently updated = Unknown
| programming language = Various
| operating system = Linux
| platform = Browser-based
| size =
| language =
| status =
| genre = [[Laboratory informatics]] software
| license = MIT License
| website = [https://cheminfo.github.io/ 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."<ref name="cheminfoAbout">{{cite web |url=https://cheminfo.github.io/about |title=The cheminfo ecosystem |work=GitHub |accessdate=02 May 2021}}</ref> The ELN appears to be a conglomeration of more than 150 open-source GitHub packages<ref name="cheminfoAbout" /> that are compiled into a single application and run over Docker.<ref name="GHroc-eln-docker">{{cite web |url=https://github.com/cheminfo/roc-eln-docker |title=cheminfo / roc-eln-docker |work=GitHub |author=Zasso, M.; Kostro, D.; Patiny, L. et al. |accessdate=02 May 2021}}</ref> A 2016 description of the ELN states<ref name="SmithSCINDR16">{{cite journal |title=SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists |journal=RIO |author=Smith, C.C.; Todd, M.; Patiny, L. et al. |volume=2 |at=e9995 |year=2016 |doi=10.3897/rio.2.e9995}}</ref>:

<blockquote>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.</blockquote>

==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."<ref name="SmithSCINDR16" /> The first iteration of the software appears to have been released in May 2017.<ref name="CheminfoWeJustFinished17" />

==Features==
Known features of the cheminfo ELN include<ref name="cheminfoAbout" />:

* 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 [https://github.com/cheminfo/roc-eln-docker documentation] for the ELN.

==Videos, screenshots, and other media==

* [https://www.youtube.com/watch?v=SHN07asZaGc cheminfo ELN demo video] (2017)
* It's not clear how to read documentation for the ELN online. A [https://github.com/cheminfo/c6h6-documentation documentation repository] exists.

==Entities using cheminfo ELN==
Swiss Federal Institute of Technology

==Further reading==
* {{cite journal |title=The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public |journal=MRC |author=Patiny, L.; Zasso, M.; Kostro, D. et al. |volume=56 |issue=6 |pages=520–528 |year=2018 |doi=10.1002/mrc.4669}}
* {{cite journal |title=SCINDR - The SCience INtroDuction Robot that will Connect Open Scientists |journal=RIO |author=Smith, C.C.; Todd, M.; Patiny, L. et al. |volume=2 |at=e9995 |year=2016 |doi=10.3897/rio.2.e9995}}

==External links==

* [https://github.com/cheminfo/roc-eln-docker Do-it-yourself Docker-based cheminfo ELN at GitHub]
* [http://www.c6h6.org/ Hosted version of cheminfo ELN at c6h6.org]

==References==
<references />


[[Category:Bioinformatics software (open source)]]
[[Category:Electronic laboratory notebooks (open source)]]
[[Category:Laboratory informatics software (open source)]]

Cheminfo - Revision history

Shawndouglas: Created as needed.