Use cases
The PARADISe program allows to turn GC-MS data into peak tables. It is especially a game changer for untargeted (sometimes called non-targeted) GC-MS analysis. What takes days of manual work of a specialist can now be handled in a few hours, and still provide better identification, quantification and detection of more compounds.
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Below, we provide a few examples from different fields where PARADISe is already making a difference.
Metabolomics
The paper “Gas chromatography-mass spectrometry based untargeted volatolomics for smoked seafood classification” (https://doi.org/10.1016/j.foodres.2020.109698) describes how PARADISe “Differently to other tools, such as XCMS or MzMine, PARADISe performs automatic tentative peak identification based on deconvoluted EI mass spectra in combination with the NIST library. Therefore, it reduces the data matrix as well as the time consumed in statistical analysis and elucidation steps”.
In this work, the authors also cite a reference that writes “PARADISe has demonstrated capabilities for robust peak detection. Thanks to its special algorithm (PARAFAC2), extremely clean spectra have been provided” (https://doi.org/10.1016/j.foodchem.2018.07.200).
Flavour and aroma
The paper “Contribution of specific volatile markers to green and ripe fruity attributes in extra virgin olive oils studied with three analytical methods” (https://doi.org/10.1016/j.foodchem.2022.133942) is a good example of how PARADISe can make a difference.
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PARADISe identified 14 additional compounds compared to conventional GC-MS data processing. The authors state “due to its ability for resolving co-eluting peaks, for robust peak detection and for its ability of extracting extremely clean mass spectra. This tool is particularly interesting for the study of aroma profiles with complex differences as is the case of the differentiation between “green fruity” and “ripe fruity” attributes.”
Authenticity and adulteration
The work “Determination of volatile compounds for the differentiation of PDO fortified wines with different ageing methods as a tool for controlling their authenticity” (https://doi.org/10.1016/j.foodres.2023.113320) highlights that “PARADISe. is also effective in correcting for baseline and noise. These advantages provide an opportunity to identify minor compounds in complex volatile profiles such as those of fortified wines”.
Shelf-life analysis
In “Exploring the Effect of Different Storage Conditions on the Aroma Profile of Bread by Using Arrow-SPME GC-MS and Chemometrics” (https://doi.org./10.3390/molecules28083587), apart from the fact that they used PARADISe, they also summed up the utility as “PARADISe, a user-friendly software platform that employs PARAFAC2 analysis. PARADISe comes with a graphical user interface (GUI) and all necessary tools for GC-MS data processing, including: (1) Data visualisation, (2) time-based data division, (3) PARAFAC2-based peak deconvolution, (4) validation and extraction of deconvoluted peaks, (5) compound identification using the NIST search engine and NIST mass spectra library or any other library in NIST format, and (6) the generation of a comprehensive metabolite table, including the area of every resolved peak.”
Other areas
Soil and water analysis: “Lignin phenol quantification from machine learning-assisted decomposition of liquid chromatography-absorbance spectroscopy data” ( https://doi.org/10.1002/lom3.10561).
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Fermentation: “Lactic Acid Fermentation as a Valorising Agent for Brewer’s Spent Yeast—Improving the Sensory Quality and Nutritional Potential” (https://doi.org/10.3390/fermentation10010054).
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Environmental biology: “Heat stress decreases the diversity, abundance and functional potential of coral gas emissions”
(https://doi.org/10.1111/gcb.15446).
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Microbiota: “Human gut bacteria as potent class I histone deacetylase inhibitors in vitro through production of butyric acid and valeric acid” (https://doi.10.1371/journal.pone.0201073).
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Immunology and microbiology: “Staphylococcus aureus induces cell-surface expression of immune stimulatory NKG2D ligands on human monocytes” (https://doi.10.1074/jbc.RA120.012673).
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Cancer research: “Microbial short-chain fatty acids modulate CD8+ T cell responses and improve adoptive immunotherapy for cancer” (https://doi.org/10.1038/s41467-021-24331-1).
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