Base SDRF template for mass spectrometry-based proteomics. This is the minimum valid template for any MS experiment.
The ms-proteomics template is one of three usable-alone technology templates (the others
are affinity-proteomics and ms-metabolomics). It provides all columns needed for a basic
MS proteomics experiment and serves as the parent for specialized experiment templates
(DIA, XL-MS, immunopeptidomics, single-cell, metaproteomics).
Combine with an organism template (human, vertebrates, invertebrates, plants) to add
species-specific columns. Add clinical-metadata or oncology-metadata for clinical studies.
Key annotation guidance:
comment[label]: Always required. Use label free sample for LFQ, specific channelnames for multiplexed (TMT126, iTRAQ114, SILAC light/heavy).
comment[fraction identifier]: Always required. Use 1 for non-fractionated samples.For fractionated experiments, each fraction gets its own row with the same source name.
comment[cleavage agent details]: Use CV term format NT=Trypsin;AC=MS:1001251.comment[modification parameters]: Multiple cardinality. Each PTM gets its own column.Format: NT=Oxidation;MT=Variable;TA=M;AC=Unimod:35.
comment[collision energy]: Format {value} {unit} (e.g., 30 NCE). For steppedenergies: 25 NCE;27 NCE;30 NCE or stepped 27+-6%.
comment[precursor mass tolerance] / comment[fragment mass tolerance]: Use ppm or Da(e.g., 10 ppm, 0.02 Da).
comment[ms min/max mz/charge/rt/im]): Optional method parametersfor documenting acquisition settings.
Mutually exclusive with affinity-proteomics and ms-metabolomics.
| Column | Requirement | Source | Description | |
|---|---|---|---|---|
| comment[proteomics data acquisition method] | required | ms-proteomics | Mass spectrometry acquisition method | |
|
Mass spectrometry acquisition method
ontology
— ontologies: pride
The proteomics data acquisition method should be a valid PRIDE ontology term
data-dependent acquisition, data-independent acquisition, parallel reaction monitoring, selected reaction monitoring
|
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| comment[instrument] | required | ms-proteomics | Mass spectrometer instrument used | |
|
Mass spectrometer instrument used
ontology
— ontologies: ms, pride
The instrument should be a valid MS or PRIDE ontology term
LTQ Orbitrap, Q Exactive, Orbitrap Fusion Lumos, timsTOF Pro
|
||||
| comment[cleavage agent details] | required | ms-proteomics | Enzyme or chemical used for protein digestion | |
|
Enzyme or chemical used for protein digestion
ontology
— ontologies: ms
The cleavage agent details should be valid MS ontology terms
NT=Trypsin;AC=MS:1001251, NT=Lys-C;AC=MS:1001309, NT=Chymotrypsin;AC=MS:1001306
|
||||
| comment[label] | required | ms-proteomics | Labeling strategy used for quantification | |
|
Labeling strategy used for quantification
ontology
— ontologies: pride
The label should be a valid PRIDE ontology term
label free sample, SILAC light, SILAC heavy, TMT126, iTRAQ114
|
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| comment[fraction identifier] | required | ms-proteomics | Fraction number for fractionated samples (integer, use 1 for non-fractionated). In MS proteomics,... | |
|
Fraction number for fractionated samples (integer, use 1 for non-fractionated). In MS proteomics, this identifies the chromatographic or electrophoretic fraction (e.g., SCX, hpHRP, SEC fractions). Each fraction maps to one data file.
|
||||
| comment[dissociation method] | recommended | ms-proteomics | Fragmentation method used in MS/MS | |
|
Fragmentation method used in MS/MS
ontology
— ontologies: ms, pride
Dissociation method should be a child term of MS:1000044
HCD, CID, ETD, EThcD
|
||||
| comment[precursor mass tolerance] | recommended | ms-proteomics | Precursor mass tolerance for database search | |
|
Precursor mass tolerance for database search
number_with_unit
Mass tolerance with unit (ppm, Da, or mmu)
10 ppm, 20 ppm, 0.5 Da, 20 mmu
|
||||
| comment[fragment mass tolerance] | recommended | ms-proteomics | Fragment mass tolerance for database search | |
|
Fragment mass tolerance for database search
number_with_unit
Mass tolerance with unit (ppm, Da, or mmu)
0.02 Da, 20 ppm, 50 mmu
|
||||
| comment[modification parameters] | recommended | ms-proteomics | Post-translational modifications searched | |
|
Post-translational modifications searched
ontology
— ontologies: unimod, mod
The modification parameters should be valid Unimod or PSI-MOD terms
NT=Oxidation;MT=Variable;TA=M;AC=Unimod:35, NT=Carbamidomethyl;TA=C;MT=fixed;AC=UNIMOD:4
|
||||
| comment[fractionation method] | optional | ms-proteomics | Peptide fractionation method used before MS analysis | |
|
Peptide fractionation method used before MS analysis
ontology
— ontologies: pride
Fractionation method should be a child term of PRIDE:0000550
High-pH reversed-phase chromatography (hpHRP), Strong cation-exchange chromatography (SCX), Strong anion-exchange chromatography (SAX), Size-exclusion chromatography (SEC)
|
||||
| comment[collision energy] | optional | ms-proteomics | Collision energy used for fragmentation | |
|
Collision energy used for fragmentation
pattern
— pattern:
^\d+(\.\d+)?%?\s*(NCE|eV)(;\d+(\.\d+)?%?\s*(NCE|eV))*$
Collision energy format: {value} {unit} where unit is NCE or eV. For multiple values, use semicolon-separated entries.
30 NCE, 30% NCE, 27 eV, 25 NCE;27 NCE;30 NCE
|
||||
| comment[reduction reagent] | optional | ms-proteomics | Chemical reagent used for disulfide bond reduction | |
|
Chemical reagent used for disulfide bond reduction
ontology
— ontologies: pride, ms
Reduction reagent should be a valid PRIDE or MS ontology term
dithiothreitol, tris(2-carboxyethyl)phosphine
|
||||
| comment[alkylation reagent] | optional | ms-proteomics | Chemical reagent used for cysteine alkylation | |
|
Chemical reagent used for cysteine alkylation
ontology
— ontologies: pride, ms
Alkylation reagent should be a valid PRIDE or MS ontology term
iodoacetamide, chloroacetamide
|
||||
| characteristics[depletion] | optional | ms-proteomics | Whether abundant protein depletion was performed | |
|
Whether abundant protein depletion was performed
values
— values:
no depletion, depletion
Depletion status
|
||||
| comment[ms2 mass analyzer] | optional | ms-proteomics | Mass analyzer used for MS2 acquisition | |
|
Mass analyzer used for MS2 acquisition
ontology
— ontologies: ms
Should be a valid MS ontology term
orbitrap, ion trap, TOF
|
||||
| comment[sample preparation batch] | optional | ms-proteomics | Batch identifier for sample preparation (plate, chip, processing batch). Useful for batch effect ... | |
|
Batch identifier for sample preparation (plate, chip, processing batch). Useful for batch effect correction in multi-batch experiments.
pattern
— pattern:
^.+$
Sample preparation batch identifier
plate1, batch_20220601, prep_A
|
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| comment[lc batch] | optional | ms-proteomics | Liquid chromatography batch identifier for batch effect tracking (e.g., column changes, LC system swaps) | |
|
Liquid chromatography batch identifier for batch effect tracking (e.g., column changes, LC system swaps)
pattern
— pattern:
^.+$
LC batch identifier
LC1, column_A
|
||||
| comment[acquisition date] | optional | ms-proteomics | Date of MS data acquisition (ISO 8601 format recommended). Useful for tracking instrument drift a... | |
|
Date of MS data acquisition (ISO 8601 format recommended). Useful for tracking instrument drift and batch effects.
pattern
— pattern:
^.+$
Acquisition date/time
2022-06-01, 2022-06-01T18:28:37
|
||||
| comment[ms min mz] | optional | ms-proteomics | MS method-defined minimum precursor (MS1) m/z setting used to acquire the data | |
|
MS method-defined minimum precursor (MS1) m/z setting used to acquire the data
mz_value
Precursor m/z value with unit
100m/z, 200m/z, 350.5m/z
|
||||
| comment[ms max mz] | optional | ms-proteomics | MS method-defined maximum precursor (MS1) m/z setting used to acquire the data | |
|
MS method-defined maximum precursor (MS1) m/z setting used to acquire the data
mz_value
Precursor m/z value with unit
1200m/z, 1600m/z, 2000m/z
|
||||
| comment[ms min charge] | optional | ms-proteomics | MS method-defined minimum precursor charge state setting used to acquire the data | |
|
MS method-defined minimum precursor charge state setting used to acquire the data
pattern
— pattern:
^\d+$
Integer charge state
1, 2
|
||||
| comment[ms max charge] | optional | ms-proteomics | MS method-defined maximum precursor charge state setting used to acquire the data | |
|
MS method-defined maximum precursor charge state setting used to acquire the data
pattern
— pattern:
^\d+$
Integer charge state
6, 7, 8
|
||||
| comment[ms min rt] | optional | ms-proteomics | LC method-defined minimum retention time setting used to acquire the data (in minutes) | |
|
LC method-defined minimum retention time setting used to acquire the data (in minutes)
pattern
— pattern:
^[\d.]+$
Numeric retention time in minutes
0, 5, 10.5
|
||||
| comment[ms max rt] | optional | ms-proteomics | LC method-defined maximum retention time setting used to acquire the data (in minutes) | |
|
LC method-defined maximum retention time setting used to acquire the data (in minutes)
pattern
— pattern:
^[\d.]+$
Numeric retention time in minutes
60, 90, 120
|
||||
| comment[ms min im] | optional | ms-proteomics | MS method-defined minimum ion mobility setting used to acquire the data (1/K0 or Vs/cm2) | |
|
MS method-defined minimum ion mobility setting used to acquire the data (1/K0 or Vs/cm2)
pattern
— pattern:
^[\d.]+$
Numeric ion mobility value
0.6, 0.7
|
||||
| comment[ms max im] | optional | ms-proteomics | MS method-defined maximum ion mobility setting used to acquire the data (1/K0 or Vs/cm2) | |
|
MS method-defined maximum ion mobility setting used to acquire the data (1/K0 or Vs/cm2)
pattern
— pattern:
^[\d.]+$
Numeric ion mobility value
1.3, 1.4, 1.6
|
||||
| comment[ms2 min mz] | optional | ms-proteomics | MS method-defined minimum product ion (MS2) m/z setting used to acquire the data | |
|
MS method-defined minimum product ion (MS2) m/z setting used to acquire the data
mz_value
Product ion m/z value with unit
100m/z, 200m/z
|
||||
| comment[ms2 max mz] | optional | ms-proteomics | MS method-defined maximum product ion (MS2) m/z setting used to acquire the data | |
|
MS method-defined maximum product ion (MS2) m/z setting used to acquire the data
mz_value
Product ion m/z value with unit
1800m/z, 2000m/z
|
||||
| comment[ms3 min mz] | optional | ms-proteomics | MS method-defined minimum product ion (MS3) m/z setting used to acquire the data | |
|
MS method-defined minimum product ion (MS3) m/z setting used to acquire the data
mz_value
Product ion m/z value with unit
100m/z, 200m/z
|
||||
| comment[ms3 max mz] | optional | ms-proteomics | MS method-defined maximum product ion (MS3) m/z setting used to acquire the data | |
|
MS method-defined maximum product ion (MS3) m/z setting used to acquire the data
mz_value
Product ion m/z value with unit
1500m/z, 2000m/z
|
||||
| comment[ms1 scan range] | optional | ms-proteomics | m/z scan range for MS1 spectra as an interval. Alternative to separate ms min mz / ms max mz columns | |
|
m/z scan range for MS1 spectra as an interval. Alternative to separate ms min mz / ms max mz columns
mz_range_interval
m/z range interval for MS1 spectra
400m/z-1200m/z, 350m/z-1600m/z
|
||||
| comment[ms2 scan range] | optional | ms-proteomics | m/z scan range for MS2 spectra as an interval. Alternative to separate ms2 min mz / ms2 max mz columns | |
|
m/z scan range for MS2 spectra as an interval. Alternative to separate ms2 min mz / ms2 max mz columns
mz_range_interval
m/z range interval for MS2 spectra
100m/z-2000m/z, 200m/z-1800m/z
|
||||
| comment[ms3 scan range] | optional | ms-proteomics | m/z scan range for MS3 spectra as an interval. Alternative to separate ms3 min mz / ms3 max mz columns | |
|
m/z scan range for MS3 spectra as an interval. Alternative to separate ms3 min mz / ms3 max mz columns
mz_range_interval
m/z range interval for MS3 spectra
100m/z-1500m/z, 200m/z-2000m/z
|
||||
| comment[elution conditions] | optional | ms-proteomics | Conditions used for peptide/protein elution | |
|
Conditions used for peptide/protein elution
pattern
— pattern:
^.+$
Free-text elution conditions
0.1% TFA in water, 80% acetonitrile, gradient 5-35% ACN in 60 min
|
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