Bayesian decremental scheme for charge state deconvolution
Disclosed herein are charge state deconvolution systems, as well as related methods, computing devices, and computer-readable media. For example, in some embodiments, a charge state deconvolution apparatus includes first logic to identify peaks in a mass spectrum; second logic to deconvolve the masses of the identified peaks and identify clusters of deconvolved masses that have contiguous charge states; and third logic to calculate a Bayesian fitness measure and perform an iterative decremental procedure to perform charge state deconvolution.
1 . A charge state deconvolution apparatus, comprising:
first logic to identify peaks in a mass spectrum obtained using a mass spectrometry platform;
second logic to deconvolve masses of the identified peaks and identify clusters of deconvolved masses that have contiguous charge states; and
third logic to calculate a Bayesian fitness measure for each identified cluster and perform an iterative decremental procedure to perform charge state deconvolution.
2 . The charge state deconvolution system of claim 1 , wherein the first logic, the second logic, and the third logic are implemented by a common computing device.
3 . The charge state deconvolution system of claim 1 , wherein at least one of the first logic, the second logic, and the third logic are implemented by a computing device remote from the mass spectrometry platform.
4 . The charge state deconvolution system of claim 1 , wherein at least one of the first logic, the second logic, and the third logic are implemented by a user computing device.
5 . The charge state deconvolution system of claim 1 , wherein at least one of the first logic, the second logic, and the third logic are implemented in the mass spectrometry platform.
6 . The charge state deconvolution system of claim 1 , wherein the second logic applies a sliding window to the deconvolved masses of the identified peaks to identify the clusters of deconvolved masses with contiguous charge states.
7 . The charge state deconvolution system of claim 1 , wherein the iterative decremental procedure of the third logic iteratively subtracts a fraction of intensities of a cluster with a highest Bayesian fitness measure from the deconvolved masses.
8 . The charge state deconvolution system of claim 1 , wherein the third logic repeats using a cluster with a next highest Bayesian fitness until an average intensity in a spectra is below a threshold.
9 . The charge state deconvolution system of claim 1 , wherein the third logic repeats using a cluster with a next highest Bayesian fitness until a largest peak in a spectra is below a threshold.
10 . A method for charge state deconvolution, comprising:
identifying peaks in a mass spectrum;
deconvolving a masses of the identified peaks,
identifying clusters of deconvolved masses that have contiguous charge states;
calculating a Bayesian fitness measure for each cluster of the identified clusters; and
performing an iterative decremental procedure to perform charge state deconvolution.
11 . The method of claim 10 , identifying clusters of deconvolved masses that have contiguous charge states includes applying a sliding window to the deconvolved masses of the identified peaks to identify the clusters of deconvolved masses with contiguous charge states.
12 . The method of claim 10 , performing the iterative decremental procedure includes iteratively subtracting a fraction of intensities of the cluster with the highest Bayesian fitness measure from the deconvolved masses of the identified peaks.
13 . The method of claim 10 , wherein the steps of calculating a Bayesian fitness measure and performing an iterative decremental procedure are repeated using a cluster with a next highest Bayesian fitness until a largest peak in a subtracted spectra is below a threshold.
14 . The method of claim 10 , wherein the steps of calculating a Bayesian fitness measure and performing an iterative decremental procedure are repeated using a cluster with a next highest Bayesian fitness until an average intensity in a subtracted spectra is below a threshold.
15 . One or more non-transitory computer readable media having instructions thereon that, when executed by one or more processing devices of a charge state deconvolution apparatus, cause the charge state deconvolution apparatus to perform the method of claim 10 .