Read Spectroscopic Data from Bruker OPUS Binary Files

Reads data from Bruker OPUS binary files of Fourier-Transform infrared spectrometers of the company Bruker Optics GmbH & Co. This package is released independently from Bruker, and Bruker and OPUS are registered trademarks of Bruker Optics GmbH & Co. KG. < https://www.bruker.com/en/products-and-solutions/infrared-and-raman/opus-spectroscopy-software/latest-release.html>. It lets you import both measurement data and parameters from OPUS files. The main method is `read_opus()`, which reads one or multiple OPUS files into a standardized list class. Behind the scenes, the reader parses the file header for assigning spectral blocks and reading binary data from the respective byte positions, using a reverse engineering approach. Infrared spectroscopy combined with chemometrics and machine learning is an established method to scale up chemical diagnostics in various industries and scientific fields.

opusreader2

Artwork by Lilyan Blazoudaki

🪄🪩 Scope and Motivation

grab 'em all — {opusreader2} lets you import OPUS measurement data and parameters from Bruker Optics GmbH & Co. instruments directly in R. Developed in our spare time — if you find it useful, consider buying us a coffee!

🪩 Highlights and disclaimer

The Bruker corporation produces reliable instruments; however, there is no official documentation for the OPUS file format, making it proprietary. Fortunately, over time, our team and colleagues from the open-source spectroscopy community have figured out how the OPUS binary format is structured and how we can parse it (see credits).

{opusreader2} has no hard dependencies beyond base R. Community efforts are there to enhance support for a growing array of instruments, measurement modes, and block types.

📦 Installation

The latest version can be installed

if (!require("remotes")) install.packages("remotes")
remotes::install_git("https://codefloe.com/spectral-cockpit/opusreader2")

# Install the latest version
install.packages("opusreader2", repos = c(
  spectralcockpit = 'https://spectral-cockpit.r-universe.dev',
  CRAN = 'https://cloud.r-project.org'))

🔦 Examples

We recommend to start with the vignette "Reading OPUS binary files from Bruker® spectrometers in R".

library("opusreader2")
# read a single file (one measurement)
file <- opus_test_file()
data <- read_opus(dsn = file)

files_1000 <- rep(file, 10000L)

if (!require("mirai")) install.packages("mirai")

library("mirai")
daemons(n = 2L, dispatcher = TRUE)

data <- read_opus(dsn = files_1000, parallel = TRUE)

if (!require("progressr")) install.packages("progressr")
library("progressr")

handlers(global = TRUE)
handlers("progress") # base R progress animation

file <- opus_test_file()
files_1000 <- rep(file, 1000L)

# read with progress bar
data <- read_opus(dsn = files_1000, parallel = TRUE, progress_bar = TRUE)

data <- read_opus_single(dsn = file)

How to contribute

We strive to have a full-fledged reader of OPUS files that is on par with the commercial reader in the Bruker OPUS software suite. That is an ambitious goal and needs collaborative efforts, from development to in-depth testing with Bruker equipment and measurement software. Therefore, you can help the community in various forms:

• submitting issues found and engage in discussions
• help us decode, implement and document the remaining bit of parameter and data blocks in OPUS files
• share novel insights from new Bruker devices and setting in your laboratories
• fund further development, even if it's just a coffee donation

We like the spirit of open source development, so any constructive suggestions or questions are always welcome. To trade off the consistency and quality of code with the drive for innovation, we are following some best practices (which can be indeed improved, as many other things in life). These are:

• Code checks (linting), styling, and spell checking: We use the pre-commit framework with both some generic coding and R specific hooks configured in .pre-commit-config.yaml. Generally, we follow the tidyverse style guide, with slight exceptions. To provide auto-fixing in PRs where possible, we rely on pre-commit.ci lite.

# in terminal
pip3 install pre-commit --user

# change to cloned git directory of your fork of the package
pre-commit install

# in your terminal and package root directory
pre-commit run --all-files

Performance benchmarking

git clone ssh://[email protected]/spectral-cockpit/opusreader2.git
cd opusreader2
hyperfine --warmup 3 --min-runs 5 ./inst/scripts/benchmark_read_opus_parallel.sh --show-output

Organizations and projects using {opusreader2}

As far as we know, the following organizations and projects use our package. Please make a pull request if you want to be listed here.

• CSIRO
• Open Soil Spectral Library
• ETH Zürich: Sustainable Agroecosystems group and Soil Resources group
• NOAA Fisheries AFSC Age and Growth Program
• National Cooperative Soil Survey
• Büchi Labortechnik

Background

This package is a major rework of {opusreader} made by Pierre Roudier and Philipp Baumann. This precessor package relies on an interesting but not optimal reverse engineered logic. Particularly, the assignment of spectral data types (i.e., single channel reflectance vs. final result spectrum), was buggy because the CO2 peak ratio was used as a heuristic. Also, byte offsets from three letter strings were directly used to read specific data and assign block types.

The new package parses the file header for assigning spectral blocks.

Credits

• Pierre Roudier and Philipp Baumann made an improved R reader, further developing the version in simplerspec by Philipp. https://github.com/pierreroudier/opusreader
• QED.ai: implemented a python parser which takes the main the logic of ono. https://github.com/qedsoftware/brukeropusreader
• twagner: wrote a OPUS FTIR clone called ono. Original decrypter of the header. https://pypi.org/project/ono/
• Andrew Sila and Tomislav Hengl: wrote a first OPUS reader in R. https://github.com/cran/soil.spec/blob/master/R/read.opus.R