/chemcalc/mf

Get information on a specific molecular formula.

• mf: Molecular formula to analyze
• isotopomers: Should we calculate the isotompers, possible values are xy, jcamp, array or any combination (Default: none). The use of "array" allows to get back a javascript array for further processing.
• resolution: Specify the resolution to calculate the information (Default: 0.001)
• typedResult: The result field will be typed like "mf" "jcamp" ... so instead of having "mf":"C10H12" the json will contain "mf":{type:"mf",value:"C10H12"}
• referenceVersion: Which version of the reference atom and isotope values should be used. Possible values: 1995, 2012 or 2013 (Default 2013)
• gaussianWidth: Define the number of point (Default 0). A good value is 10 which means that the width at half the height will be 10 points.
• gaussianResolution: Define resolution that corresponds the width at half-height (Default resolution * gaussianWidth).

/chemcalc/em

Find molecular formulas from a monoisotopic mass.

This general method allow to retrieve the possible molecular formula based on a monoisotopic mass and a range of atoms or groups. Various options may be specified. This method is well optimized and can provide possible molecular formula even with huge range. It also allows to provide groups of atoms. For example you may allow a possible sequence of amino acids: H2OAla0-20Arg0-20Asn0-20Asp0-20Cys0-20Gln0-20Glu0-20Gly0-20His0-20Ile0-20Leu0-20Lys0-20Met0-20Phe0-20Pro0-20Ser0-20Val0-20Thr0-20Trp0-20Tyr0-20.

• monoisotopicMass: Target monoisotopic mass
• mfRange: Molecular formula range like for example: 'C1-30H1-60' (Default: C0-20H0-40N0-5O0-8F0-3Cl0-3Br0-1). The range may also include groups or non natural isotopic ratio.
• minUnsaturation: Minimal number of unsaturation (Default: 0)
• maxUnsaturation: Maximal number of unsaturation (Default: 50)
• integerUnsaturation: Integer number of unsaturation (Default: true)
• useUnsaturation: Should we use unsaturation as a filter if possible (Default: true)
• numberOfResultsOnly: Returns only the number of results found (Default: false)
• massRange: Range of mass to analyze (Default: 0.5)
• typedResult: The result field will be typed like "mf" "jcamp" ... so instead of having "mf":"C10H12" the json will contain "mf":{type:"mf",value:"C10H12"}
• jcampLink: Add a link to the calculated jcamp
• maxNumberRows: Maximum number of results (rows) to retrieve (Default: 1000)
• referenceVersion: Which version of the reference atom and isotope values should be used. Possible values: 1995, 2012 or 2013 (Default 2013);
• resolution: Used for jcamp generation. Specify the resolution to calculate the information (Default: 0.001)
• gaussianWidth: Used for jcamp generation. Define the number of point (Default 0). A good value is 10 which means that the width at half the height will be 10 points.
• gaussianResolution: Used for jcamp generation. Define resolution that corresponds the width at half-height (Default resolution * gaussianWidth).

/chemcalc/info

Returns the information about the elements, isotopes and groups available in the specified data version.

• referenceVersion: Which version of the reference atom and isotope values should be used. Possible values: 1995, 2012 or 2013 (Default 2013);

/chemcalc/jcamp

Returns a jcamp corresponding to a specific molecular formula.

• mf: Molecular formula to analyze
• resolution: Specify the resolution to calculate the information (Default: 0.001)
• referenceVersion: Which version of the reference atom and isotope values should be used. Possible values: 1995, 2012 or 2013 (Default 2013)
• gaussianWidth: Define the number of point (Default 0). A good value is 10 which means that the width at half the height will be 10 points.
• gaussianResolution: Define resolution that corresponds the width at half-height (Default resolution * gaussianWidth).

/chemcalc/xy

Returns a xy corresponding to a specific molecular formula.

• mf: Molecular formula to analyze
• resolution: Specify the resolution to calculate the information (Default: 0.001)
• referenceVersion: Which version of the reference atom and isotope values should be used. Possible values: 1995, 2012 or 2013 (Default 2013)
• gaussianWidth: Define the number of point (Default 0). A good value is 10 which means that the width at half the height will be 10 points.
• gaussianResolution: Define resolution that corresponds the width at half-height (Default resolution * gaussianWidth).