Open-source Data Processing in Stable Isotope Ratio Mass Spectrometry:
New Software Packages for Efficient, Transparent and Reproducible IRMS
Data Reduction
Abstract
The key to reproducible data reduction and data processing in scientific
research is the ability to faithfully record every step of the process
in a reproducible format that is transparent and easy to communicate.
This is not an easy task. Most of the time in experimental research that
is not primarily computational in nature, it falls victim to the
enormous effort required to design experiments well, run complex
analytical procedures rigorously and efficiently, and interpret the
results in the proper geologic, geochemical or biological context, with
little time left to invest in documenting and constructing a
reproducible data reduction workflow. While this is understandable, it
introduces a high risk for error, makes it extremely difficult to share
and discuss one’s approach or review others’, reproduce the calculations
at a later point or even just revisit what was done conceptually. Part
of the problem lies inherently with most data processing being difficult
to document, part of black box process where the inner workings are
inaccessible, or simply too divorced from the narrative of the
scientific work it represents. One important obstacle that interferes
frequently with attempts to remedy this situation in the stable isotope
community is the lack of many basic computational and data access tools
that enable the kinds of calculations and data processing isotope
geochemists need to do on a day to day basis. Here, we introduce a new
suite of software packages that provide efficient and transparent access
to raw stable isotope ratio mass spectrometry (IRMS) data formats and
enable reproducible data processing straight from raw analytical output
through data reduction, quality control, visualization and data
reporting that retains the necessary flexibility required for the
enormous breadth of analytical goals in the stable isotope community.
Presented tools will cover aspects of functionality provided by the
isoreader (isoreader.kopflab.org), isoviewer (isoviewer.kopflab.org) and
isoprocessor (isoprocessor.kopflab.org) software packages and are 100%
open-source and freely available to everyone in the geochemical
community and beyond.