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--- /dev/null +++ b/assays/GCqTOF_targets/dataset/150115_26.D/pre_post.ini @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da07f1d0919a9d6a5f8ca260c34d1a95fcd74dad2e6df5182e1bcaa2b0551be2 +size 613 diff --git a/assays/GCqTOF_targets/dataset/150115_26.D/runstart.txt b/assays/GCqTOF_targets/dataset/150115_26.D/runstart.txt new file mode 100644 index 0000000000000000000000000000000000000000..a28cfa2427f279021309349bfab994c17bc276b7 --- /dev/null +++ b/assays/GCqTOF_targets/dataset/150115_26.D/runstart.txt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:57601c491e7967c8488ea542bdbae5b8f09958878faed54c249546027b351325 +size 1901 diff --git a/assays/MassHunter_targets/dataset/.gitkeep b/assays/GCqTOF_targets/dataset/README.md similarity index 100% rename from assays/MassHunter_targets/dataset/.gitkeep rename to assays/GCqTOF_targets/dataset/README.md diff --git a/assays/GCqTOF_targets/isa.assay.xlsx b/assays/GCqTOF_targets/isa.assay.xlsx index 62c0d2ee9a0d88b5c80dd5865d3c47d6946a895f..e90ee70823f1ff6d4ef2919b53335f8707a4cb59 100644 Binary files a/assays/GCqTOF_targets/isa.assay.xlsx and b/assays/GCqTOF_targets/isa.assay.xlsx differ diff --git a/assays/GCqTOF_targets/protocols/ProtRef02_extraction.md b/assays/GCqTOF_targets/protocols/ProtRef02_extraction.md new file mode 100644 index 0000000000000000000000000000000000000000..6874abf8813b451185def032b1cc2ed935af0ff5 --- /dev/null +++ b/assays/GCqTOF_targets/protocols/ProtRef02_extraction.md @@ -0,0 +1,14 @@ +> 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 +4.9 - 8.2 mg dry samples with 1.5 ml of a 1:2.5:1 H2O:methanol:chloroform (v:v:v) mixture pre-cooled to -20 ◦C, then mixed on a rotator for 10 min and centrifuged at +20,000 g for 2 min (both at 4 ◦C). A total of 50 μl of the supernatant were dried completely in a vacuum concentrator and derivatized in two steps via an MPS-Dual-head +autosampler (Gerstel): (1) with 10 μl methoxyamine hydrochloride (Acros organics; freshly prepared at 20 mg/ml in pure pyridine (Sigma-Aldrich)) and shaking at 37 ◦C +for 90 min, (2) adding 90 μl N-Methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA; Macherey-Nagel) and shaking at 37 ◦C for 30 min. + +Lisec, J., Schauer, N., Kopka, J., Willmitzer, L., and Fernie, A. R. (2006). Gas chromatography mass spectrometry-based metabolite profiling in plants. Nature Protocols, 1(1):387–396. \ No newline at end of file diff --git a/assays/GCqTOF_targets/protocols/ProtRef03_chromatography.md b/assays/GCqTOF_targets/protocols/ProtRef03_chromatography.md new file mode 100644 index 0000000000000000000000000000000000000000..fb4c79d5f7238e04eefe3221cae0e0220e9c067b --- /dev/null +++ b/assays/GCqTOF_targets/protocols/ProtRef03_chromatography.md @@ -0,0 +1,7 @@ +> 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/ProtRef04_MassSpec.md new file mode 100644 index 0000000000000000000000000000000000000000..5c9922882c6ecf642e615a3e842ae4b6af3ef2ee --- /dev/null +++ b/assays/GCqTOF_targets/protocols/ProtRef04_MassSpec.md @@ -0,0 +1,7 @@ +> 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 ◦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/MassHunter_targets/protocols/.gitkeep b/assays/GCqTOF_targets/protocols/README.md similarity index 100% rename from assays/MassHunter_targets/protocols/.gitkeep rename to assays/GCqTOF_targets/protocols/README.md diff --git a/assays/MassHunter_targets/README.md b/assays/MassHunter_targets/README.md index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..92b1cbff947379d040a53e6c2e53f84b47c4cf59 100644 --- a/assays/MassHunter_targets/README.md +++ b/assays/MassHunter_targets/README.md @@ -0,0 +1,30 @@ +# run1_MassHunter_targets + +> This is a placeholder until we have a proper routine to describing `runs` (computations) done with (proprietary or otherwise non-scripted) software. + +## File overview + + ```bash + tree runs/run1_MassHunter_targets/ + + runs/run1_MassHunter_targets/ + ├── QuantReports + │ └── 22-0005_exp001.batch_a.bin + │ ├── 190614_QuantReport_ISTD_DB.ReportStatus.xml + │ ├── 190614_QuantReport_ISTD_DB.xlsx + │ ├── Options.xml + │ ├── batch.results.xsd + │ └── report.results.xml + ├── QuantResults + │ └── 22-0005_exp001.batch_a.bin.batch.bin + └── README.md + ``` + +## File description + +- Directories "QuantReports" and "QuantResults" are automatically created by MassHunter Quant +- [./QuantReports](./QuantReports) +- [./QuantResults](./QuantResults) + - stores only the "batch" binary + - + \ No newline at end of file diff --git a/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/190614_QuantReport_ISTD_DB.ReportStatus.xml b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/190614_QuantReport_ISTD_DB.ReportStatus.xml new file mode 100644 index 0000000000000000000000000000000000000000..dc29627df488ec819c3a9282ee1c51bb8eaae7c7 --- /dev/null +++ b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/190614_QuantReport_ISTD_DB.ReportStatus.xml @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f973c608279d9b35550f0d50a705b89c2aff2a1793fb52881eac2156666875f +size 115 diff --git a/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/190614_QuantReport_ISTD_DB.xlsx b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/190614_QuantReport_ISTD_DB.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..c49b1384bf4d81c9a94da3228f2392a80681e39e --- /dev/null +++ b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/190614_QuantReport_ISTD_DB.xlsx @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69e947f9e7848445288e313edb4a69bf98300df21d476ea45faf375fad83352d +size 170686 diff --git a/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/Options.xml b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/Options.xml new file mode 100644 index 0000000000000000000000000000000000000000..ef8ec7d3fad232908eec122e38b601452d3960e5 --- /dev/null +++ b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/Options.xml @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:47a8ee896a57bbcd7873aac1818859f7a60ad9eddd80faf42e33b860a8e7ce51 +size 2162 diff --git a/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/batch.results.xsd b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/batch.results.xsd new file mode 100644 index 0000000000000000000000000000000000000000..b90e0a31f37d72748b5a8d357672a34645a1b623 --- /dev/null +++ b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/batch.results.xsd @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a9a974045623f0f649679ad318accf163a1db9de502df5b8b2d26ab09366fee4 +size 57378 diff --git a/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/report.results.xml b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/report.results.xml new file mode 100644 index 0000000000000000000000000000000000000000..cf330ca12daef42ae6d16ee4e7f1b6a3d834166e --- /dev/null +++ b/assays/MassHunter_targets/dataset/QuantReports/22-0005_exp001.batch_a.bin/report.results.xml @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93344cbe304b408cda0e694238c3c2e35592c59258a3a735995ee9b7d5571e8a +size 3090182 diff --git a/assays/MassHunter_targets/dataset/QuantResults/22-0005_exp001.batch_a.bin.batch.bin b/assays/MassHunter_targets/dataset/QuantResults/22-0005_exp001.batch_a.bin.batch.bin new file mode 100644 index 0000000000000000000000000000000000000000..6170d91ec95a9b74e6e760cc95391cb4a4a75bcf --- /dev/null +++ b/assays/MassHunter_targets/dataset/QuantResults/22-0005_exp001.batch_a.bin.batch.bin @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c20898d9852b97042247e32fec78abd264ec07f7650351fed0f7de8e255bc40f +size 1242226 diff --git a/assays/MassHunter_targets/isa.assay.xlsx b/assays/MassHunter_targets/isa.assay.xlsx index 130d8c5aeb072dda1f9d4fddc31554ea36e390cf..d4b04b37dc72540a7186494fbd176e26c5ab0c65 100644 Binary files a/assays/MassHunter_targets/isa.assay.xlsx and b/assays/MassHunter_targets/isa.assay.xlsx differ diff --git a/assays/MassHunter_targets/isa.datapackage.xlsx b/assays/MassHunter_targets/isa.datapackage.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..56d432fbd3baf8d2c1f06fd4071480736e7818ee Binary files /dev/null and b/assays/MassHunter_targets/isa.datapackage.xlsx differ diff --git a/assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md b/assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md new file mode 100644 index 0000000000000000000000000000000000000000..eb22b35fc69bedbcaa7fb19a77ed2bfe48648f3e --- /dev/null +++ b/assays/MassHunter_targets/protocols/ProtRef05_DataTransformation.md @@ -0,0 +1,7 @@ +> 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 new file mode 100644 index 0000000000000000000000000000000000000000..e9dcfed0e36a7e0d04cff92d4d3b7aa3fcb49ce7 --- /dev/null +++ b/assays/MassHunter_targets/protocols/ProtRef06_MetaboliteIdentification.md @@ -0,0 +1,5 @@ +> 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