check_several
(Package: enviPat) :
Check for overlapping molecules.
Check for molecules overlapping in m/z, based on isotope fine structures from isopattern or on centroids/intensoids from envelope.
● Data Source:
CranContrib
● Keywords:
● Alias: check_several
●
0 images
|
multiform
(Package: enviPat) :
Multiply a chemical formula
Multiply all atom numbers in a chemical formula by a factor
● Data Source:
CranContrib
● Keywords:
● Alias: multiform
●
0 images
|
enviPat-package
(Package: enviPat) :
Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry.
Fast and memory-efficient calculation of isotope patterns (fine structures) for up to very large molecules, based on three different algorithms. Subsequent convolution of isotope patterns with a peak shape function to theoretical envelopes (profiles). Based on envelopes, valley detection and centroidization/intensoid calculation. Allows for batch processing of chemical formulas and interpolation of measurement resolutions. Includes a wrapper combining all of the above functionalities.
● Data Source:
CranContrib
● Keywords: package
● Alias: enviPat, enviPat-package
●
0 images
|
Checks chemical formulas (=a vector of character strings) for consistency with usage in isopattern; calculation of the molecular mass.
● Data Source:
CranContrib
● Keywords:
● Alias: check_chemform
●
0 images
|
envelope
(Package: enviPat) :
Isotope pattern envelope calculation
Convolutes an isotope pattern from isopattern with a peak shape function (Gaussian or Cauchy-Lorentz function) to its theoretical envelope (profile), at a given measurement resolution. The envelope is represented by sticks, i.e. measurement abundances at discrete m/z intervals.
● Data Source:
CranContrib
● Keywords:
● Alias: envelope
●
0 images
|
Wrapper combining the functions getR, isopattern, envelope and vdetect.
● Data Source:
CranContrib
● Keywords:
● Alias: isowrap
●
0 images
|
mergeform
(Package: enviPat) :
Combine chemical formulas
Combine chemical formulas
● Data Source:
CranContrib
● Keywords:
● Alias: mergeform
●
0 images
|
vdetect
(Package: enviPat) :
Valley detection and centroidization
Checks envelopes calculated by envelope for valleys and extracts centroids or intensoids.
● Data Source:
CranContrib
● Keywords:
● Alias: vdetect
●
0 images
|
getR
(Package: enviPat) :
Interpolation of MS measurement resolution
Given a set of MS measurement resolutions (R) as a function of measurement mass (m/z), getR interpolates R for any given molecular mass(es) calculated by check_chemform using smooth.spline.
● Data Source:
CranContrib
● Keywords:
● Alias: getR
●
0 images
|
isopattern
(Package: enviPat) :
Isotope pattern calculation
The function calculates the isotopologues ("isotope fine structure") of a given chemical formula or a set of chemical formulas (batch calculation) with fast and memory efficient transition tree algorithms, which can handle relative pruning thresholds. Returns accurate masses, probabilities and isotopic compositions of individual isotopologues. The isotopes of elements can be defined by the user.
● Data Source:
CranContrib
● Keywords:
● Alias: isopattern
●
0 images
|
providing 
.