NMRProcFlow

An efficient GUI tool for spectra processing from 1D NMR metabolomics data

Description

• The NMRProcFlow open source software provides an efficient GUI tool for spectra processing from 1D NMR metabolomics data, based on an interactive interface for the spectra visualization, that greatly helps spectra processing.
• The 'NMR spectra viewer' is the central tool of NMRProcFlow and the core of the application. It allows the user to visually explore the spectra overlaid or stacked, to zoom on intensity scale, to group set of spectra by color based on their factor level.
• NMRProcFlow was built by involving NMR spectroscopists eager to have a quick and easy tool to use.
• the spectra processing includes: the calibration of the ppm scale, the base line correction (locally or fully), the realignment of a set of ppm areas, and the binning (Intelligent, variable size or fixed width)

Installation

Requirements:

• a recent Linux OS that support Docker (see https://www.docker.com/)

From GitHub, clone the repository

$ git clone https://github.com/INRA/NMRProcFlow.git

Then cd to your clone path

$ cd nmrproc

You need to have the docker image 'npflow' into your local docker library. For that, two ways are possible:

• You have to create the docker image:

  $ sh ./npflow build
  

• You can simply pull the docker image from docker hub:

  $ docker pull docker.io/nmrprocflow/npflow
  

Then, you should have something like below:

$ docker image

REPOSITORY TAG IMAGE ID CREATED SIZE nmrprocflow/nmrprocflow latest c7bf03be9a38 48 seconds ago 1.449 GB

Then edit ./etc/npflow.conf, and pay attention to these lines :

```

The URL root of the PROXY if applicable

PROXYURLROOT=

HTTP port number of the web application

HTTP_PORT=8080

the root of the directory where data will be stored within a subdirectory and used by all modules

The default path is /opt/data. If you choose to define a different location of the working space,

the corresponding directory will be created if it does not exist.

DATASETS=/opt/data

Duration (in days) of validity of a session

before its destruction (counted from the last change)

PURGESESSIONS=2

Max ZIP size (Mo)

MAXZIPSIZE=400

NB CORES (0 means Auto)

CORES=0

User connexion management

0 : no connexion management

1 : connexion management based on the /opt/data/conf/userlist file

Its structure is one user per line and each line following the format:

login;LastName;FirstName;Country;Institution;Email;Password

a minimal set of this 'userlist' file could be: npflow;;;;;;nppass

USRCONMGR=0

```

Usage

Run the application

$ sh ./npflow start

Stop the application

$ sh ./npflow stop

View the status of the application

$ sh ./npflow ps

check on http://:/npflow/

See more information in http://nmrprocflow.org/c_download

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Main contributors:

• Daniel Jacob, Catherine Deborde, Marie Lefebvre, Michaël Maucourt
• Special thanks to Alain Girard (INRA Bordeaux) for designing the logo.

Publication:

Jacob, D., Deborde, C., Lefebvre, M., Maucourt, M. and Moing, A. (2017) NMRProcFlow: A graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics, Metabolomics 13:36. doi:10.1007/s11306-017-1178-y

Funded by:

• INRAE UMR 1332 BFP, Bordeaux Metabolomics Facility
• the ANR-11-INBS-0010 grant (MetaboHUB)

License

Copyright (C) 2016-2021 Daniel Jacob - INRAE

This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program.  If not, see <http://www.gnu.org/licenses/>.