bugGnome Chemistry Utils - Bugs: bug #21662, Calculator precision not...

 
 

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bug #21662: Calculator precision not sufficient for some uses

Submitted by:  Takashi Suyama <tak1150>
Submitted on:  Wed 28 Nov 2007 06:40:56 PM UTC  
 
Category: NoneSeverity: 3 - Normal
Item Group: NoneStatus: Fixed
Privacy: PublicAssigned to: Jean Bréfort <jean_brefort>
Open/Closed: Closed

Sat 02 Feb 2008 11:04:05 AM UTC, comment #2:

Done in HEAD. both molar mass and monoisotopic mass are displayed with as many digits as possible. As a sample, for ethane, the result is (as shown in attached screenshot):
molar mass: 30.0690(20)
monoisotopic mass: 30.046950210(72)
Hope this is what you want, anyway it is not possible to do better given the precision of the masses in the databases.

These changes will be in 0.9.3 and later (too much invasive to go in the 0.8 branch).

(file #14923)

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
Thu 20 Dec 2007 10:12:31 AM UTC, comment #1:

This can easily be done for the monoisotopic mass, and even more than 5 decimals in many cases, but for molecular weight, the precision will often be less, C is 12.0107(8), so the fourth decimal is not significant for a compound containing a few carbon atoms.
Planned for 0.10.

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
Wed 28 Nov 2007 06:40:56 PM UTC, original submission:

This is more of a feature request, but here goes.
many organic chemists use high resolution mass spec, and it requires at least 4 decimal points to determine the molecular formula from the mass. So, it'd be great if the calculator displayed both the molecular weight and exact mass in high resolution (5 decimal points ideal).

Thank you!

Takashi Suyama <tak1150>

 

Attached Files
file #14923:  calc.png added by jean_brefort (21KiB - image/png)

 

Depends on the following items: None found

Items that depend on this one: None found

 

Carbon-Copy List
  • -unavailable- added by jean_brefort (Posted a comment)
  • -unavailable- added by tak1150 (Submitted the item)
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    Follow 5 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Sat 02 Feb 2008 11:04:05 AM UTCjean_brefortAttached File-=>Added calc.png, #14923
      StatusConfirmed=>Fixed
      Open/ClosedOpen=>Closed
    Thu 20 Dec 2007 10:12:31 AM UTCjean_brefortStatusNone=>Confirmed
      Assigned toNone=>jean_brefort

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