ReactIR Report Parser

This plugin parses report files output from a Mettler Toledo ReactIR to extract the intensity of a specified peak. The plugin will average the results of a default of three scans before reporting a new concentration value to Rxn Rover.

Table of Contents

Click to expand

• Installation
  • Prerequisites
  • As a VIPM Package (Recommended)
  • Manual Installation
• Basic Usage
  • ReactIR Setup
  • Choosing a Report Directory
  • Main Window

Installation

Prerequisites

• Dynamic Reentrant >= 2, < 3
• JKI VI Package Manager (if installing through VIPM package; commonly installed by default with LabVIEW)

As a VIPM Package (Recommended)

1. Navigate to the latest release
2. Download the latest *.vip file
3. Double click to install it via VIPM

Manual Installation

1. Navigate to the plugin repo.
2. Download this plugin by clicking the "Code" button in the top right of its GitHub repository and selecting "Download ZIP".
3. Extract the ZIP file into your <documents>/RxnRover/Plugins/Analyzers directory. Create the Analyzers subdirectory if it does not already exist.

Basic Usage

ReactIR Setup

Before running this plugin, in the ReactIR software, set a folder where spectra will be output (<report_dir>) and ensure that they are output in CSV format. The files must be named to match the following pattern, SPC_*.CSV, where * MUST be a monotonically ascending report number (leading zeroes are allowed).

For example, SPC_00003.CSV is valid and SPC_004.CSV or SPC_00204.CSV would be parsed if they appeared afterward, but SPC_00001.CSV will not be read if it appears in the <report_dir> at a later time in the same session. For now, file names are case sensitive, so SPC_001.CSV will work, but spc_001.csv will not.

NOTE: See examples/ in the plugin repository for examples of valid spectra and report directories for testing.

Choosing a Report Directory

Once the plugin is started, use the first "Select Report Directory" to select this <report_dir>. You can manually paste the report directory path into the path input field or use the "Browse for folder" button with a folder icon. Then, press "Confirm" to use the chosen folder or "Cancel" to quit the plugin.

NOTE: Existing spectra will be ignored! Only spectra files created after the report directory is chosen will be detected.

Main Window

Once a report directory (<report_dir>) is selected, you will be presented with the main plugin window. Along with a plot of the parsed spectra to be averaged, the following features are available to configure plugin behavior:

1. The target peak wavenumber ($cm^{-1}$) can be specified, defaulting to 3600 $cm^{-1}$.
2. The target peak tolerance ($\pm\ x\ cm^{-1}$) can be specified to accomodate shifting peaks.
3. The number of points to be averaged before a peak intensity is reported to Rxn Rover or another remote connection. This defaults to 3 spectra. To disable averaging, set this to 1.
4. The reported absorbance from the plugin can be scaled by a max absorbance value. This is a simple division of the measured intensity by the max intensity after averaging. The max intensity defaults to 1 which has no scaling effect.
5. The averaged, scaled absorbance reported to Rxn Rover or another remote connection.