cheminfo / cheminfo/mass-tools

Isotopic distribution and resolution

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#235 0 comments 0 reactions 1 assignee Claimed by @lpatiny View on GitHub
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JavaScript
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Description

We have an issue with large molecular weight and low resolution. The peaks are average before calculating the gaussian and there is not an obvious way to avoid this problem.

We could add a new property 'resolution' but the important point is not to average masses that are distant of over 0.5 Da. We could average when calling `getPeaks` and `getGaussian` will return a correct spectrum without averaging.

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