SDRF-Proteomics

ms-proteomics

v1.1.0 technology usable alone

Base SDRF template for mass spectrometry-based proteomics. This is the minimum valid template for any MS experiment.

Key Guidance

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 channel

names 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 stepped

energies: 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).

  • MS range columns (comment[ms min/max mz/charge/rt/im]): Optional method parameters

for documenting acquisition settings.

Mutually exclusive with affinity-proteomics and ms-metabolomics.

Inheritance

base sample-metadata ms-proteomics

Combination Rules

Columns

34 own + 25 inherited = 59 total · click a row for details
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
comment[instrument] required ms-proteomics Mass spectrometer instrument used
Mass spectrometer instrument used
multiple cardinality
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
allows N/A
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
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.
type: integer
comment[dissociation method] recommended ms-proteomics Fragmentation method used in MS/MS
Fragmentation method used in MS/MS
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available multiple cardinality
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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.
allows N/A allows not available
pattern — pattern: ^.+$
Sample preparation batch identifier
plate1, batch_20220601, prep_A
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)
allows N/A allows not available
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.
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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)
allows N/A allows not available
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)
allows N/A allows not available
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)
allows N/A allows not available
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)
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
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
allows N/A allows not available
pattern — pattern: ^.+$
Free-text elution conditions
0.1% TFA in water, 80% acetonitrile, gradient 5-35% ACN in 60 min

Contributors