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#xcms

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Johannes Rainer<p>We just added a <a href="https://fediscience.org/tags/reproducible" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>reproducible</span></a> example for large-scale <a href="https://fediscience.org/tags/metabolomics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>metabolomics</span></a> data preprocessing using the <span class="h-card" translate="no"><a href="https://genomic.social/@bioconductor" class="u-url mention" rel="nofollow noopener noreferrer" target="_blank">@<span>bioconductor</span></a></span> <a href="https://fediscience.org/tags/xcms" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>xcms</span></a> package to <span class="h-card" translate="no"><a href="https://genomic.social/@phili" class="u-url mention" rel="nofollow noopener noreferrer" target="_blank">@<span>phili</span></a></span> 's <a href="https://fediscience.org/tags/Metabonaut" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Metabonaut</span></a> tutorials resource! 💪</p><p><a href="https://rformassspectrometry.github.io/Metabonaut/articles/large-scale-analysis.html" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">rformassspectrometry.github.io</span><span class="invisible">/Metabonaut/articles/large-scale-analysis.html</span></a></p><p>runs also on a standard 💻 - thanks to the new memory-saving processing in <a href="https://fediscience.org/tags/xcms" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>xcms</span></a> </p><p>using the largest (n=4000) data set from MetaboLights</p><p><a href="https://fediscience.org/tags/rstats" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>rstats</span></a> <a href="https://fediscience.org/tags/teammassspec" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>teammassspec</span></a></p>
Johannes Rainer<p>Updates from our continuous development of the <a href="https://fosstodon.org/tags/xcms" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>xcms</span></a> <a href="https://fosstodon.org/tags/rstats" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>rstats</span></a> :rstats: <a href="https://fosstodon.org/tags/metabolomics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>metabolomics</span></a> package:</p><p>👉 retention time alignment against external data set<br>👉 chromatographic peak quality metrics<br>👉 preformance improvements</p><p>All available in current version in <span class="h-card" translate="no"><a href="https://genomic.social/@bioconductor" class="u-url mention" rel="nofollow noopener noreferrer" target="_blank">@<span>bioconductor</span></a></span> release 3.21 🚀 </p><p>Up next: memory-saving analysis of very large data sets!</p><p><a href="https://fosstodon.org/tags/TeamMassSpec" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>TeamMassSpec</span></a></p>
Eric R. Scott<p>I spent SO MANY HOURS in grad school manually adjusting peak baselines and deciding what should or shouldn't count as a peak and then going back and doing it all again because I called it a peak in one sample but not the other. I'm SO happy that progress is being made on this problem and very excited to read this preprint! </p><p><a href="https://www.biorxiv.org/content/10.1101/2023.07.28.551024v1" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://www.</span><span class="ellipsis">biorxiv.org/content/10.1101/20</span><span class="invisible">23.07.28.551024v1</span></a></p><p><a href="https://fosstodon.org/tags/GCMS" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>GCMS</span></a> <a href="https://fosstodon.org/tags/LCMS" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>LCMS</span></a> <a href="https://fosstodon.org/tags/XCMS" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>XCMS</span></a> <a href="https://fosstodon.org/tags/AnalyticalChemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>AnalyticalChemistry</span></a> <a href="https://fosstodon.org/tags/Chromatography" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Chromatography</span></a><br><a href="https://fosstodon.org/tags/Metabolomics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Metabolomics</span></a></p>
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