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Notes on Compliance levels

Base Handling

  • Controlled vocabularies: Unimod, PSI-MOD, RESID, XL-MOD, and GNO modifications
    • Only supports modifications with unambiguous mass values
  • Delta masses: PEM[+15.995]AT
    • Composition cannot be determined
  • Labile modifications: {Glycan:Hex}EM[U:Oxidation]EV
    • Only applied to precursor ('p') or neutral ('n') fragment ion types
  • Information tags: ELV[INFO:AnyString]IS
    • Preserved but not used in calculations. Treated as 0.0 mass.
  • Glycan compositions: NEEYN[Glycan:Hex{H2O}5HexNAc4NeuAc1]K
    • ProForma 2.1 mixed formula/glycan notation is not supported

Ambiguity Handling

  • Mass gaps: PEX[+147.035]AT
    • Composition cannot be determined
  • Ambiguous amino acids: B, Z, J, X
    • J: Sequence-ambiguous but mass-unambiguous (all calculations work)
    • B, Z: Mass-ambiguous (will raise errors for mass/composition/fragment calculations)
  • Amino acid ambiguity sets: (?VCH)AT
    • Mass/mz/composition calculations work, but fragmentation fails (no defined localization)

Localization Variants

  • Unknown position: [Oxidation]?PEMAT
    • Mass/mz/composition work, fragmentation fails
  • Position sets / scores: PEP[Oxidation#1]M[#1]AT or PEP[Oxidation#1(0.95)]M[#1(0.05)]AT
    • Always uses the declared location (first occurrence with modification specified)
  • Position ranges: PRT(ESFRMS)[Oxidation]ISK
    • Mass/mz/composition work (Assuming modification has valid composition), fragmentation fails

Isotope Labeling (Use with Caution)

<13C>PEPTIDE
  • Mass calculation flow:
    1. Collect composition from amino acids, modifications, fragment offsets, user isotopes/losses
    2. Apply global isotope substitution
    3. Apply charge state/adducts (unaffected by global isotope)

Should user provided formulas be taken as is? or should isotope effect these too?

  • Calculating Composition:

    • All modifications must have a known/valid composition.

  • Calcualting Mass/Mz:

    • Allows for DeltaMass Tags, despite not having a valid composition. Since these are typically user provided, or represent an observed mass shift, they are taken as is (The delta mass is assumed to already have been calculated with the isotopic shift in mind).
    • All other modification types must have a valid composition.

  • Recommendation: Avoid this notation due to potentially unexpected behavior.

Fixed Modifications

<[Oxidation]@M>ATPEMILTCMGCLK

Automatically mapped to applicable residues during mass calculation and fragmentation.

Chimeric Spectra

NEEYN+SEQUEN
  • Use pt.parse_chimeric() → returns list of ProForma objects
  • Use pt.serialize_chimeric() → converts list back to chimeric notation
    • Requirement: All entries must share compound name, isotope mods, and static mods

Charge State Notation

SEQUEN/2
SEQUEN/[Na:z+1,H:z+1]

⚠️ Warning: Mass calculations are optimized for protonation/deprotonation. Using alternative adduct ions may produce incorrect results for neutral fragment ions.

Charged Formulas (Use with Caution)

SEQUEN[Formula:Zn1:z+2]CE
  • Annotation-level charge and adducts only reflect end-of-sequence tags
  • Internal charged formulas affect mz and fragment ion calculations
  • Fragment objects reflect internal charges, but adducts show only user-supplied / end-of-sequence tags values.
  • Recommendation: Avoid this notation due to potentially unexpected behavior

Interpretation Hints

Mass with Interpretation

PEM[+15.995|Oxidation]AT

Only the first modification tag is used - treated as delta mass.

Prefixed Delta Masses

PEM[U:+15.995]AT

Currently treated as delta mass. Mass-based lookup was attempted but abandoned due to conflicts from modifications with identical masses.

Placement Control

PTI(MERMERME)[+32|Position:E]PTIDE

Parses correctly but not utilized by peptacular. Accessible if needed for external tools.

Not Supported

Cross-Linking

  • ❌ Intrachain cross-linkers: EVTK[X:Aryl azide#XL1]LEK[#XL1]SEFD
  • ❌ Interchain cross-linkers: EVTK[X:Aryl azide#XL1]L//EK[#XL1]SEFD
  • ❌ Branches: ED[MOD:00093#BRANCH]//D[#BRANCH]ATR

Ion Notation

❌ SEQUEN-[b-type-ion]

Recommendation: Use mzpaf for fragment ion representations instead.