update QC metrics in mzML files example (#228)

* Update set mzQC for validator

* Update set description

* Add temporary accession number

* Update example

* Update mzML example

* Add clarification about table metrics

* Update set mzQC for validator

* Update set description

* Add temporary accession number

* Update example

* Update mzML example

* Add clarification about table metrics

docs/pages/examples.md

@@ -4,11 +4,14 @@ title: "mzQC Examples"
 permalink: /examples/
 ---
 
-Here are a number of worked examples, that, each for its own use-case, go step-by-step through the different parts of a mzQC.
+The following use cases provide several hands-on examples of how mzQC files are structured and can be used:
 
 - [Representing QC data for an individual mass spectrometry run](intro_run/)
 - [Deriving QC data from multiple related mass spectrometry runs](intro_set/)
 - [QC sample mzQC](QC2-sample-example/)
-- [in mzML](mzml-mzqc-example/)
-- [Using USI with mzQC](USI-example/)
 - [Batch correction](metabo-batches/)
+
+Additionally, for more advanced usage, mzQC can closely interoperate with several other file formats developed by the Proteomics Standards Initiative:
+
+- [Using USI with mzQC](USI-example/)
+- [Incorporating QC metrics in mzML files](adv_mzqc_in_mzml/)

docs/pages/worked-examples/adv_mzqc_in_mzml.md

@@ -0,0 +1,76 @@
+---
+layout: page
+title: "Incorporating QC Metrics in mzML Files"
+permalink: /examples/adv_mzqc_in_mzml/
+---
+
+While QC metrics in the PSI-MS controlled vocabulary are primarily intended for use in mzQC files, they can also be embedded directly within other file formats developed by the Proteomics Standards Initiative, such as [mzML](https://github.com/HUPO-PSI/mzML) and [mzIdentML](https://github.com/HUPO-PSI/mzIdentML) files.
+This integration is particularly useful when it's preferred to store a limited set of QC metrics alongside the data they describe, thereby enhancing data integrity and accessibility.
+
+You can view a comprehensive example of an mzML file incorporating QC metrics [here](https://github.com/HUPO-PSI/mzQC/tree/main/specification_documents/examples/adv_mzqc_in_mzml.mzml).
+Below, we detail the steps and elements involved in this process.
+
+1. **Source file specification**
+
+Define the source of the QC metrics using a `sourceFile` element.
+This specifies the mzQC file as an input file, similarly to how other input files are handled within mzML:
+
+```
+<sourceFile id="QC1" name="BSA1_F1.mzQC" location="file:///examples/">
+	<cvParam cvRef="MS" accession="MS:1003160" name="mzQC format" />
+</sourceFile>
+```
+
+2. **Software and data processing**
+
+Document the software and data processing steps utilized to generate the mzQC file and compute the QC metrics:
+
+```
+<software id="qc_0" version="0" >
+	<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="https://hupo-psi.github.io/mzQC/" />
+</software>
+```
+
+And:
+
+```
+<dataProcessing id="dp_sp_2">
+	<processingMethod order="0" softwareRef="qc_0">
+		<cvParam cvRef="MS" accession="MS:1000543" name="data processing action" value="QC metrics calculation" />
+	</processingMethod>
+</dataProcessing>
+```
+
+3. **Inclusion of QC metrics**
+
+Include the QC metrics at appropriate levels within the mzML structure:
+
+- **Run-level metrics**
+
+Metrics that relate to all spectra in the file are embedded at the `run` level using a `cvParam`:
+
+```
+<run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" startTimeStamp="2009-08-09T22:32:31" defaultSourceFileRef="sf_ru_0">
+	<cvParam cvRef="MS" accession="MS:4000063" name="MS2 known precursor charges fractions" value="{'MS:1000041': [1, 2, 3, 4], 'UO:0000191': [0.0000, 0.5721, 0.3535, 0.0743]}" />
+	...
+</run>
+```
+
+- **Individual spectrum metrics**
+
+For metrics that relate to individual spectra, include these metrics at the `spectrum` level using a `cvParam`:
+
+```
+<spectrum id="spectrum=1011" index="0" defaultArrayLength="467" dataProcessingRef="dp_sp_0">
+	...
+	<cvParam cvRef="MS" accession="MS:4000068" name="spectra half-TIC" value="{'MS:1000767': ['spectrum=1011'], 'UO:0000191': [0.0235]}"/>
+	...
+</spectrum>
+```
+
+Repeat for each spectrum as necessary, adjusting the spectrum ID and corresponding values.
+
+Note that because QC metrics in mzQC files are typically encoded at the level of runs rather than individual spectra, most spectrum-level QC metrics are defined in the PSI-MS controlled vocabulary as tabular metrics with rows for all spectra.
+Therefore, when directly associating these metrics with a specific spectrum, the tables should contain a single entry only for this spectrum.
+
+The key insight for embedding QC metrics in alternative file formats is that because they are backed by terms in the PSI-MS controlled vocabulary, they can be directly included using the respective functionalities for CV terms, such as `cvParam`.