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fix names
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philouail committed Dec 9, 2024
1 parent 9bf7913 commit 2087ecb
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4 changes: 2 additions & 2 deletions vignettes/a-end-to-end-untargeted-metabolomics.qmd
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Expand Up @@ -41,7 +41,7 @@ alternatives](images/workflow.png)
# Data description

See the [data
description](https://rformassspectrometry.github.io/metabonaut/articles/dataset-investigation.html)
description](https://rformassspectrometry.github.io/Metabonaut/articles/dataset-investigation.html)
vignette for detailed explanation of the dataset we go through in this workflow
and general tips on what should be done when you first get your data.

Expand Down Expand Up @@ -256,7 +256,7 @@ As LC signal is the most variable because of the unstable nature of the LC, we
will only show the BPC and their similarity. More in depth inspection and
discussion of spectra and chromatrograhic data cna be found in the [data
exploration
vignette](https://rformassspectrometry.github.io/metabonaut/articles/data-investigation.html).
vignette](https://rformassspectrometry.github.io/Metabonaut/articles/data-investigation.html).

## Chromatographic Data Visualization: BPC and TIC

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6 changes: 3 additions & 3 deletions vignettes/alignment-to-external-dataset.qmd
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Expand Up @@ -64,7 +64,7 @@ if (.Platform$OS.type == "unix") {
First, let's load our pre-processed LC-MS object. This *xcms* result object was
created during the [End-to-end
worflow](https://rformassspectrometry.github.io/metabonaut/articles/end-to-end-untargeted-metabolomics.html)
vignette and is also available in the *metabonaut* R package. The result object
vignette and is also available in the *Metabonaut* R package. The result object
(an `XcmsExperiment` object) was stored using Bioconductor's *alabaster*
framework and we below load the object using the `readMsObject()` function
providing the path to the stored data. The import function also takes care of
Expand All @@ -74,7 +74,7 @@ eventually retrieving missing MS data files from the MetaboLights repository.
lcms1 <- readMsObject(
XcmsExperiment(),
AlabasterParam(system.file("extdata", "preprocessed_lcms1",
package = "metabonaut")))
package = "Metabonaut")))
```

## Load unprocessed LC-MS/MS data
Expand Down Expand Up @@ -154,7 +154,6 @@ bpc1 <-chromatogram(lcms1[c(idx_A,idx_E)], aggregationFun = "max",
bpc2 <- chromatogram(lcms2, aggregationFun = "max", msLevel = 1)
```


Compare run1 sample A with run2 sample A

```{r ini-bpc1}
Expand Down Expand Up @@ -195,6 +194,7 @@ mnpp <- MergeNeighboringPeaksParam(expandRt = 2.5, expandMz = 0.0015,
minProp = 0.75)
lcms2 <- refineChromPeaks(lcms2, param = mnpp, chunkSize = 2)
```

## Alignment

Now, we will attempt to align these two samples with the previous dataset. The
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