From 958f63ccea4bf47be1efc716e5b4ee102a64e4d7 Mon Sep 17 00:00:00 2001
From: Dominik Brilhaus <brilhaus@nfdi4plants.org>
Date: Thu, 3 Aug 2023 16:09:57 +0200
Subject: [PATCH] rename, add protocol refs
---
_isa-md/README.md | 14 -----------
.../isa.assay/02_metabolites_extr.md | 9 -------
.../03_metabolites_chromatography.md | 22 ------------------
.../isa.assay/04_metabolites_massspec.md | 22 ------------------
.../isa.assay/gas_chromatography.md | 22 ++++++++++++++++++
.../GCqTOF_targets/isa.assay/mass_spec.md | 22 ++++++++++++++++++
.../isa.assay/metabolite_extraction.md | 9 +++++++
assays/GCqTOF_targets/isa.assay.xlsx | Bin 29794 -> 31576 bytes
...hromatography.md => gas_chromatography.md} | 4 ----
.../{ProtRef04_MassSpec.md => mass_spec.md} | 4 ----
...extraction.md => metabolite_extraction.md} | 5 ----
.../protocols/DataTransformation.md | 3 +++
.../protocols/MetaboliteIdentification.md | 1 +
.../protocols/ProtRef05_DataTransformation.md | 7 ------
.../ProtRef06_MetaboliteIdentification.md | 5 ----
15 files changed, 57 insertions(+), 92 deletions(-)
delete mode 100644 _isa-md/README.md
delete mode 100644 _isa-md/assays/GCqTOF_targets/isa.assay/02_metabolites_extr.md
delete mode 100644 _isa-md/assays/GCqTOF_targets/isa.assay/03_metabolites_chromatography.md
delete mode 100644 _isa-md/assays/GCqTOF_targets/isa.assay/04_metabolites_massspec.md
create mode 100644 _isa-md/assays/GCqTOF_targets/isa.assay/gas_chromatography.md
create mode 100644 _isa-md/assays/GCqTOF_targets/isa.assay/mass_spec.md
create mode 100644 _isa-md/assays/GCqTOF_targets/isa.assay/metabolite_extraction.md
rename assays/GCqTOF_targets/protocols/{ProtRef03_chromatography.md => gas_chromatography.md} (79%)
rename assays/GCqTOF_targets/protocols/{ProtRef04_MassSpec.md => mass_spec.md} (58%)
rename assays/GCqTOF_targets/protocols/{ProtRef02_extraction.md => metabolite_extraction.md} (85%)
create mode 100644 assays/MassHunter_targets/protocols/DataTransformation.md
create mode 100644 assays/MassHunter_targets/protocols/MetaboliteIdentification.md
delete mode 100644 assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md
delete mode 100644 assays/MassHunter_targets/protocols/ProtRef06_MetaboliteIdentification.md
diff --git a/_isa-md/README.md b/_isa-md/README.md
deleted file mode 100644
index 5b042ab..0000000
--- a/_isa-md/README.md
+++ /dev/null
@@ -1,14 +0,0 @@
-# ISA Metadata as markdown tables
-
-:warning: This is just for convenience since .xlsx files are not shown in GitLab. Check the original `isa.*.xlsx` for latest metadata.
-
-
-## Convert xlsx to md
-
-For convenience (i.e. since `.xlsx` are not shown in GitLab), I wrote a [little helper tool](https://github.com/nfdi4plants/xlsx2markdownTable) that converts all xlsx into markdown tables.
-
-```bash
-xlsx2md -e "isa" -o _isa-md -d -di
-```
-
-:bulb: This collects all "isa" metadata it will find in a separate folder (in root).
\ No newline at end of file
diff --git a/_isa-md/assays/GCqTOF_targets/isa.assay/02_metabolites_extr.md b/_isa-md/assays/GCqTOF_targets/isa.assay/02_metabolites_extr.md
deleted file mode 100644
index 8ab7dca..0000000
--- a/_isa-md/assays/GCqTOF_targets/isa.assay/02_metabolites_extr.md
+++ /dev/null
@@ -1,9 +0,0 @@
-| Source Name | Parameter [Bio entity] | Parameter [Biosource amount] | Unit (#2) | Parameter [Biosource material state] | Parameter [Extraction buffer] | Parameter [Extraction buffer volume] | Parameter [Internal standard] | Parameter [Sample volume] | Unit | Parameter [MS sample post-extraction] | Parameter [MS sample resuspension] | Parameter [MS derivatization] | Sample Name |
-|:--------------|:-------------------------|-------------------------------:|:------------|:---------------------------------------|:------------------------------------------|---------------------------------------:|:--------------------------------|----------------------------:|:-----------|:----------------------------------------|:-------------------------------------|:-----------------------------------------------------------------------------------------------------------------------------------------------|:--------------|
-| CAM_01 | metabolites | 6.1 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | (1) with 10 μl methoxyamine hydrochloride (Acros organics; freshly prepared at 20 mg/ml in pure pyridine (Sigma-Aldrich)) and shaking at 37 ◦C | DB23 |
-| | | | | | | | | | | | | for 90 min, (2) adding 90 μl N-Methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA; Macherey-Nagel) and shaking at 37 ◦C for 30 min. | |
-| CAM_02 | metabolites | 5.2 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | 10 μl methoxyamine hydrochloride and 90 μl N-Methyl-N-(trimethylsilyl)trifluoroacetamide MSTFA | DB24 |
-| CAM_03 | metabolites | 8.2 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | MaHCl and MSTFA | DB26 |
-| reC3_01 | metabolites | 4.9 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | methoxyamination + trimethylsylilation (TMS) | DB39 |
-| reC3_02 | metabolites | 6 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | methoxyamination + trimethylsylilation (TMS) | DB40 |
-| reC3_03 | metabolites | 6.2 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | methoxyamination + trimethylsylilation (TMS) | DB41 |
\ No newline at end of file
diff --git a/_isa-md/assays/GCqTOF_targets/isa.assay/03_metabolites_chromatography.md b/_isa-md/assays/GCqTOF_targets/isa.assay/03_metabolites_chromatography.md
deleted file mode 100644
index 76ee838..0000000
--- a/_isa-md/assays/GCqTOF_targets/isa.assay/03_metabolites_chromatography.md
+++ /dev/null
@@ -1,22 +0,0 @@
-| Source Name | Parameter [MS sample type] | Parameter [Chromatography instrument model] | Parameter [Chromatography autosampler model] | Parameter [Chromatography column type] | Parameter [Chromatography column model] | Parameter [mobile phase] | Parameter [Chromatography injection volume] | Unit | Parameter [Chromatography injection mode] | Parameter [Chromatography gradient] | Sample Name |
-|:--------------|:-----------------------------|:----------------------------------------------|:-----------------------------------------------|:-----------------------------------------|:------------------------------------------|:---------------------------|----------------------------------------------:|:-----------|:--------------------------------------------|:--------------------------------------|--------------:|
-| Std. Mix 5µM | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-433 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_03 |
-| Std. Mix 5µM | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-434 | helium(0) | 1 | microliter | split | gradient elution | 150112_04 |
-| blank 1 | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-435 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_15 |
-| blank 1 | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-436 | helium(0) | 1 | microliter | split | gradient elution | 150112_16 |
-| DB23 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-437 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_55 |
-| DB23 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-438 | helium(0) | 1 | microliter | split | gradient elution | 150112_56 |
-| DB24 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-439 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_61 |
-| DB24 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-440 | helium(0) | 1 | microliter | split | gradient elution | 150112_62 |
-| DB26 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-441 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_65 |
-| DB26 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-442 | helium(0) | 1 | microliter | split | gradient elution | 150112_66 |
-| Std. Mix 5µM | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-443 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_03 |
-| Std. Mix 5µM | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-444 | helium(0) | 1 | microliter | split | gradient elution | 150115_04 |
-| DB39 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-445 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_11 |
-| DB39 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-446 | helium(0) | 1 | microliter | split | gradient elution | 150115_12 |
-| DB40 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-447 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_13 |
-| DB40 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-448 | helium(0) | 1 | microliter | split | gradient elution | 150115_14 |
-| DB41 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-449 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_15 |
-| DB41 | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-450 | helium(0) | 1 | microliter | split | gradient elution | 150115_16 |
-| blank 2 | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-451 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_25 |
-| blank 2 | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-452 | helium(0) | 1 | microliter | split | gradient elution | 150115_26 |
\ No newline at end of file
diff --git a/_isa-md/assays/GCqTOF_targets/isa.assay/04_metabolites_massspec.md b/_isa-md/assays/GCqTOF_targets/isa.assay/04_metabolites_massspec.md
deleted file mode 100644
index b8fbf5b..0000000
--- a/_isa-md/assays/GCqTOF_targets/isa.assay/04_metabolites_massspec.md
+++ /dev/null
@@ -1,22 +0,0 @@
-| Source Name | Parameter [scan polarity] | Parameter [scan window lower limit] | Parameter [scan window upper limit] | Parameter [scan rate] | Unit | Parameter [instrument model] | Parameter [ionization type] | Parameter [mass analyzer type] | Parameter [detector type] | Data File Name |
-|--------------:|:----------------------------|--------------------------------------:|--------------------------------------:|------------------------:|:-------|:------------------------------------|:------------------------------|:---------------------------------|:----------------------------|:-----------------|
-| 150112_03 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_03.D |
-| 150112_04 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_04.D |
-| 150112_15 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_15.D |
-| 150112_16 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_16.D |
-| 150112_55 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_55.D |
-| 150112_56 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_56.D |
-| 150112_61 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_61.D |
-| 150112_62 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_62.D |
-| 150112_65 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_65.D |
-| 150112_66 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_66.D |
-| 150115_03 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_03.D |
-| 150115_04 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_04.D |
-| 150115_11 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_11.D |
-| 150115_12 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_12.D |
-| 150115_13 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_13.D |
-| 150115_14 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_14.D |
-| 150115_15 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_15.D |
-| 150115_16 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_16.D |
-| 150115_25 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_25.D |
-| 150115_26 | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_26.D |
\ No newline at end of file
diff --git a/_isa-md/assays/GCqTOF_targets/isa.assay/gas_chromatography.md b/_isa-md/assays/GCqTOF_targets/isa.assay/gas_chromatography.md
new file mode 100644
index 0000000..5e7bcfc
--- /dev/null
+++ b/_isa-md/assays/GCqTOF_targets/isa.assay/gas_chromatography.md
@@ -0,0 +1,22 @@
+| Source Name | Protocol REF | Protocol Type | Parameter [MS sample type] | Parameter [Chromatography instrument model] | Parameter [Chromatography autosampler model] | Parameter [Chromatography column type] | Parameter [Chromatography column model] | Parameter [mobile phase] | Parameter [Chromatography injection volume] | Unit | Parameter [Chromatography injection mode] | Parameter [Chromatography gradient] | Sample Name |
+|:--------------|:----------------------|:----------------|:-----------------------------|:----------------------------------------------|:-----------------------------------------------|:-----------------------------------------|:------------------------------------------|:---------------------------|----------------------------------------------:|:-----------|:--------------------------------------------|:--------------------------------------|--------------:|
+| Std. Mix 5µM | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-433 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_03 |
+| Std. Mix 5µM | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-434 | helium(0) | 1 | microliter | split | gradient elution | 150112_04 |
+| blank 1 | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-435 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_15 |
+| blank 1 | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-436 | helium(0) | 1 | microliter | split | gradient elution | 150112_16 |
+| DB23 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-437 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_55 |
+| DB23 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-438 | helium(0) | 1 | microliter | split | gradient elution | 150112_56 |
+| DB24 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-439 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_61 |
+| DB24 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-440 | helium(0) | 1 | microliter | split | gradient elution | 150112_62 |
+| DB26 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-441 | helium(0) | 1 | microliter | splitless | gradient elution | 150112_65 |
+| DB26 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-442 | helium(0) | 1 | microliter | split | gradient elution | 150112_66 |
+| Std. Mix 5µM | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-443 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_03 |
+| Std. Mix 5µM | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-444 | helium(0) | 1 | microliter | split | gradient elution | 150115_04 |
+| DB39 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-445 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_11 |
+| DB39 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-446 | helium(0) | 1 | microliter | split | gradient elution | 150115_12 |
+| DB40 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-447 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_13 |
+| DB40 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-448 | helium(0) | 1 | microliter | split | gradient elution | 150115_14 |
+| DB41 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-449 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_15 |
+| DB41 | gas_chromatography.md | assay protocol | material sample | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-450 | helium(0) | 1 | microliter | split | gradient elution | 150115_16 |
+| blank 2 | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-451 | helium(0) | 1 | microliter | splitless | gradient elution | 150115_25 |
+| blank 2 | gas_chromatography.md | assay protocol | | Agilent 7890B GC | GERSTEL MultiPurpose Sampler (MPS) Dual Head | low polarity | Agilent 19091S-452 | helium(0) | 1 | microliter | split | gradient elution | 150115_26 |
\ No newline at end of file
diff --git a/_isa-md/assays/GCqTOF_targets/isa.assay/mass_spec.md b/_isa-md/assays/GCqTOF_targets/isa.assay/mass_spec.md
new file mode 100644
index 0000000..9ec4346
--- /dev/null
+++ b/_isa-md/assays/GCqTOF_targets/isa.assay/mass_spec.md
@@ -0,0 +1,22 @@
+| Source Name | Protocol Type | Protocol REF | Parameter [scan polarity] | Parameter [scan window lower limit] | Parameter [scan window upper limit] | Parameter [scan rate] | Unit | Parameter [instrument model] | Parameter [ionization type] | Parameter [mass analyzer type] | Parameter [detector type] | Data File Name |
+|--------------:|:----------------|:---------------|:----------------------------|--------------------------------------:|--------------------------------------:|------------------------:|:-------|:------------------------------------|:------------------------------|:---------------------------------|:----------------------------|:-----------------|
+| 150112_03 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_03.D |
+| 150112_04 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_04.D |
+| 150112_15 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_15.D |
+| 150112_16 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_16.D |
+| 150112_55 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_55.D |
+| 150112_56 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_56.D |
+| 150112_61 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_61.D |
+| 150112_62 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_62.D |
+| 150112_65 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_65.D |
+| 150112_66 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150112_66.D |
+| 150115_03 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_03.D |
+| 150115_04 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_04.D |
+| 150115_11 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_11.D |
+| 150115_12 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_12.D |
+| 150115_13 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_13.D |
+| 150115_14 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_14.D |
+| 150115_15 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_15.D |
+| 150115_16 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_16.D |
+| 150115_25 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_25.D |
+| 150115_26 | assay protocol | mass_spec.md | positive | 60 | 800 | 20 | hertz | 7200 GC-QTOF (Agilent Technologies) | electron ionization | quadrupole | electron multiplier | 150115_26.D |
\ No newline at end of file
diff --git a/_isa-md/assays/GCqTOF_targets/isa.assay/metabolite_extraction.md b/_isa-md/assays/GCqTOF_targets/isa.assay/metabolite_extraction.md
new file mode 100644
index 0000000..2f8c22d
--- /dev/null
+++ b/_isa-md/assays/GCqTOF_targets/isa.assay/metabolite_extraction.md
@@ -0,0 +1,9 @@
+| Source Name | Protocol Type | Protocol REF | Parameter [Bio entity] | Parameter [Biosource amount] | Unit (#2) | Parameter [Biosource material state] | Parameter [Extraction buffer] | Parameter [Extraction buffer volume] | Parameter [Internal standard] | Parameter [Sample volume] | Unit | Parameter [MS sample post-extraction] | Parameter [MS sample resuspension] | Parameter [MS derivatization] | Sample Name |
+|:--------------|:--------------------|:-------------------------|:-------------------------|-------------------------------:|:------------|:---------------------------------------|:------------------------------------------|---------------------------------------:|:--------------------------------|----------------------------:|:-----------|:----------------------------------------|:-------------------------------------|:-----------------------------------------------------------------------------------------------------------------------------------------------|:--------------|
+| CAM_01 | extraction protocol | metabolite_extraction.md | metabolites | 6.1 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | (1) with 10 μl methoxyamine hydrochloride (Acros organics; freshly prepared at 20 mg/ml in pure pyridine (Sigma-Aldrich)) and shaking at 37 ◦C | DB23 |
+| | | | | | | | | | | | | | | for 90 min, (2) adding 90 μl N-Methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA; Macherey-Nagel) and shaking at 37 ◦C for 30 min. | |
+| CAM_02 | extraction protocol | metabolite_extraction.md | metabolites | 5.2 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | 10 μl methoxyamine hydrochloride and 90 μl N-Methyl-N-(trimethylsilyl)trifluoroacetamide MSTFA | DB24 |
+| CAM_03 | extraction protocol | metabolite_extraction.md | metabolites | 8.2 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | MaHCl and MSTFA | DB26 |
+| reC3_01 | extraction protocol | metabolite_extraction.md | metabolites | 4.9 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | methoxyamination + trimethylsylilation (TMS) | DB39 |
+| reC3_02 | extraction protocol | metabolite_extraction.md | metabolites | 6 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | methoxyamination + trimethylsylilation (TMS) | DB40 |
+| reC3_03 | extraction protocol | metabolite_extraction.md | metabolites | 6.2 | milligram | Dry material | water:methanol:chloroform 1:2.5:1 (v:v:v) | 1500 | ribitol | 50 | microliter | dried in vacuum concentrator | - | methoxyamination + trimethylsylilation (TMS) | DB41 |
\ No newline at end of file
diff --git a/assays/GCqTOF_targets/isa.assay.xlsx b/assays/GCqTOF_targets/isa.assay.xlsx
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diff --git a/assays/GCqTOF_targets/protocols/ProtRef03_chromatography.md b/assays/GCqTOF_targets/protocols/gas_chromatography.md
similarity index 79%
rename from assays/GCqTOF_targets/protocols/ProtRef03_chromatography.md
rename to assays/GCqTOF_targets/protocols/gas_chromatography.md
index fb4c79d..9682e59 100644
--- a/assays/GCqTOF_targets/protocols/ProtRef03_chromatography.md
+++ b/assays/GCqTOF_targets/protocols/gas_chromatography.md
@@ -1,7 +1,3 @@
-> ARC Note:
-> - This is a somewhat polished protocol as found in a publication's "materials and methods" section.
-> - This is not an example for a typical lab protocol or method.
-
# Metabolite Profiling - Chromatography
After incubation for 2 hours at room temperature, 1 μl of derivatized compounds were injected at a flow of 1 ml/min with an automatic liner exchange system in conjunction with a cold injection system (Gerstel) in splitless mode (ramping from 50 ◦C to 250 ◦C at 12 ◦C/s) into the GC. Chromatography was performed using a 7890B GC system (Agilent Technologies) with a 30 m long, 0.25 mm internal diameter, HP-5MS column with 5% phenyl methyl siloxane film (Agilent 19091S-433). The oven temperature was held constant at 70◦C for 2 min and then ramped at 12.5◦C/min to 320◦C at which it was held constant for 5 min; resulting in a total run time of 27 minutes.
diff --git a/assays/GCqTOF_targets/protocols/ProtRef04_MassSpec.md b/assays/GCqTOF_targets/protocols/mass_spec.md
similarity index 58%
rename from assays/GCqTOF_targets/protocols/ProtRef04_MassSpec.md
rename to assays/GCqTOF_targets/protocols/mass_spec.md
index 5c99228..2636427 100644
--- a/assays/GCqTOF_targets/protocols/ProtRef04_MassSpec.md
+++ b/assays/GCqTOF_targets/protocols/mass_spec.md
@@ -1,7 +1,3 @@
-> ARC Note:
-> - This is a somewhat polished protocol as found in a publication's "materials and methods" section.
-> - This is not an example for a typical lab protocol or method.
-
# Metabolite Profiling - Mass Spectrometry
Metabolites were ionized with an electron impact source at 70V and 200 â—¦C source temperature and recorded in a mass range of m/z 60 to m/z 800 at 20 scans per second with a 7200 GC-QTOF (Agilent Technologies).
\ No newline at end of file
diff --git a/assays/GCqTOF_targets/protocols/ProtRef02_extraction.md b/assays/GCqTOF_targets/protocols/metabolite_extraction.md
similarity index 85%
rename from assays/GCqTOF_targets/protocols/ProtRef02_extraction.md
rename to assays/GCqTOF_targets/protocols/metabolite_extraction.md
index 6874abf..dbe7005 100644
--- a/assays/GCqTOF_targets/protocols/ProtRef02_extraction.md
+++ b/assays/GCqTOF_targets/protocols/metabolite_extraction.md
@@ -1,8 +1,3 @@
-> ARC Note:
-> - This is a somewhat polished protocol as found in a publication's "materials and methods" section.
-> - This is not an example for a typical lab protocol or method.
-
-
# Metabolite Profiling - Extraction
Each of the samples was analyzed one time via gas chromatography-mass spectrometry (GC-MS) using an adapted protocol from Lisec et al. (2006). Metabolites were extracted from
diff --git a/assays/MassHunter_targets/protocols/DataTransformation.md b/assays/MassHunter_targets/protocols/DataTransformation.md
new file mode 100644
index 0000000..b3032d4
--- /dev/null
+++ b/assays/MassHunter_targets/protocols/DataTransformation.md
@@ -0,0 +1,3 @@
+# Metabolite Profiling - Data transformation
+
+Raw data files exported from MassHunter Qualitative (v b07, Agilent Technologies) in the Agilent data file format (*.D/)
\ No newline at end of file
diff --git a/assays/MassHunter_targets/protocols/MetaboliteIdentification.md b/assays/MassHunter_targets/protocols/MetaboliteIdentification.md
new file mode 100644
index 0000000..2844e93
--- /dev/null
+++ b/assays/MassHunter_targets/protocols/MetaboliteIdentification.md
@@ -0,0 +1 @@
+# Metabolite Profiling - Identification
diff --git a/assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md b/assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md
deleted file mode 100644
index eb22b35..0000000
--- a/assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md
+++ /dev/null
@@ -1,7 +0,0 @@
-> ARC Note:
-> - This is a somewhat polished protocol as found in a publication's "materials and methods" section.
-> - This is not an example for a typical lab protocol or method.
-
-# Metabolite Profiling - Data transformation
-
-Raw data files exported from MassHunter Qualitative (v b07, Agilent Technologies) in the Agilent data file format (*.D/)
\ No newline at end of file
diff --git a/assays/MassHunter_targets/protocols/ProtRef06_MetaboliteIdentification.md b/assays/MassHunter_targets/protocols/ProtRef06_MetaboliteIdentification.md
deleted file mode 100644
index e9dcfed..0000000
--- a/assays/MassHunter_targets/protocols/ProtRef06_MetaboliteIdentification.md
+++ /dev/null
@@ -1,5 +0,0 @@
-> ARC Note:
-> - This is a somewhat polished protocol as found in a publication's "materials and methods" section.
-> - This is not an example for a typical lab protocol or method.
-
-# Metabolite Profiling - Identification
--
GitLab