Function name and arguments

Description

DSPCAnionExact (Synonym)

Returns the exact mass of the [M-H]- anion associated to the synonym specified.

DSPCAnionExactU13C (Synonym)

Returns the exact mass of the fully ¹³C-labeled [M-H]- anion associated to the synonym specified.

DSPCCAS (Synonym)

Returns the CAS identifier associated to the synonym specified.

DSPCCationExact (Synonym)

Returns the exact mass of the [M+H]+ cation associated to the synonym specified.

DSPCCationExactU13C (Synonym)

Returns the exact mass of the fully ¹³C-labeled [M+H]+ cation associated to the synonym specified.

DSPCCID (Synonym)

Returns the PubChem ID (CID) associated to the synonym specified.

DSPCDescription (Synonym)

Returns the PubChem description associated to the synonym specified. Descriptions are available for a limited number of compounds.

DSPCExactMass (Synonym)

Returns the exact mass associated to the synonym specified.  

DSPCFormula (Synonym)

Returns the sum formula associated to the synonym specified.

DSPCInChI (Synonym)

Returns the InChI string associated to the synonym specified.

DSPCIupac (Synonym)

Returns the IUPAC name associated to the synonym specified.

DSPCLink (Synonym)

Returns a link to the PubChem website of the compound associated to the synonym specified.

DSPCMW (Synonym)

Returns the molecular weight associated to the synonym specified.  

DSPCName (Synonym)

Returns the trivial name associated to the synonym specified.

DSPCQueryTime (Synonym)

Returns the time in milliseconds it took to complete the PubChem query for the synonym specified.

DSPCSmiles (Synonym)

Returns the Smiles string associated to the synonym specified.  

Function name and arguments

Description

DSAboutInfo

Returns the about/version info of the toolkit as a string.

DSAddFormulas (Formula1; Formula2; Formula3...)

Adds two or more sum formulas and returns the resulting formula.

DSDiffMassMassPPM (Mass1; Mass2)

Returns the difference between two masses in parts per million (PPM).

DSDiffSumMassPPM (SumFormula; Mass)

Returns the mass difference between the exact mass derived of a sum formula and an accurate mass in parts per million (PPM).

DSExactMass (SumFormula; SignificantDigits)

Calculates the exact mass of a sum formula. Isotopes may be specified using square brackets. Charges may be specified via the “+” or “-“ symbols.

Example (¹³C-labeled acetate anion):
Cell formula: =DSExactMass(“[13]C2H3O2-”)
Output: 61.02056

DSIsValidCAS (CAS)

Checks the specified CAS Nr. for formal validity (TRUE = formally correct, FALSE = formally incorrect).  

DSMassBracketPPM (PPM; SignificantDigits; Mass1; Mass2; Mass3...)

Returns one or several mass ranges. Width and center(s) of the range(s) are specified via the PPM and Mass parameters, respectively.

Example:
Cell fomula: =DSMassBracketPPM(5; 4; 97.9797)
Output: 97.9792-97.9802

DSMassBracketSumPPM (PPM; SignificantDigits; SumFormula1; SumFormula2; SumFormula3...)

Function identical to DSMassBracketPPM, however, sum formulas are used to define the mass range centers.

DSMetaboliteMatrix / DSMetaboliteMatrixTF / DSLipidMatrix / DSLipidMatrixTF

Functions which allow the generation of lists of permutations resulting from chemical reactions (metabolism / fatty acid esterification) for a specified compound / headgroup. Currently not documented.

DSMW (SumFormula; SignificantDigits)

Calculates the average mass/molecular weight of a sum formula.

DSSubtractFormulas (Formula1; Formula2; Formula3...)

Subtracts one or more sum formulas (Formula2; Formula3...) from the first formula specified (Formula1) and returns the resulting formula.