Multi-Ion Adduct Calculator (Mass Spec)

[two_third]



[/two_third] [one_third_last] [learn_more caption=”What is this?”]When doing mass spec using soft-ionization techniques such as ESI or MALDI, most of my 3-5kDa compounds fly as adducts with multiple ions (such as [M+Na+K]+). Calculating all the M/Z becomes more tedious as the number of possible contaminant ions increase. Looking and asking around returned no automated ways of punching in a mass and getting a list of ions, so I coded one for myself and everybody else. In the future the plans is to incorporate this into a multi-purpose M/Z calculator that’s easily accessible through the browser.[/learn_more] [learn_more caption=”How was this made?”]This was coded in Coffeescript, compiled to Javascript, and ran entirely in your browser. It makes use of the jQuery library, with labelify plugin. The exact masses of the ions were from the CSC handbook.[/learn_more] [learn_more caption=”Upcoming Features”]The lowest hanging fruits are adding relevant ions; feel free to make requests for that. Also on the wish-list are addition/subtraction of neutral molecules (MeOH/water), as well as multiple molecules (e.g., [2M+Na]+). Middle-tier in challenge is to incorporate a molecular sketcher, where you can either draw or import a .MOL file, and pull out the multi-ion distribution from the molecular ion. The fruit at the top is probably plotting all these in a pretty, interactive graph. My desired invisible upgrade would be to tie all these in a proper MVC model.[/learn_more] [learn_more caption=”Version Info”] r7, 19 May 2011 – Minor version. Added ammonium ion to the selectable list. Made fonts for output smaller so it doesn’t clash with horizontal rule.

r6, 18 May 2011 – Re-coded the checklist so it’s populated and read dynamically (for extensibility). Added default checklist to H/Na/K.

r5, 18 May 2011 – Added checklist to allow selection of ions to be calculated. The first version to be integrated to the wordpress release.
[/learn_more] [/one_third_last]

Leave a Comment

This site uses Akismet to reduce spam. Learn how your comment data is processed.