Hi Chris, How about some string parsing routine, i.e like what we did in Excel
So split the string by spaces into subsrings Sort on nth substing ? Cheers, Mark -----Original Message----- From: mzmine-devel-requ...@lists.sourceforge.net [mailto:mzmine-devel-requ...@lists.sourceforge.net] Sent: 30 March 2012 06:53 To: mzmine-devel@lists.sourceforge.net Subject: Mzmine-devel Digest, Vol 46, Issue 14 Send Mzmine-devel mailing list submissions to mzmine-devel@lists.sourceforge.net To subscribe or unsubscribe via the World Wide Web, visit https://lists.sourceforge.net/lists/listinfo/mzmine-devel or, via email, send a message with subject or body 'help' to mzmine-devel-requ...@lists.sourceforge.net You can reach the person managing the list at mzmine-devel-ow...@lists.sourceforge.net When replying, please edit your Subject line so it is more specific than "Re: Contents of Mzmine-devel digest..." Today's Topics: 1. Caution with Gap fill re: Identification (mark.ea...@syngenta.com) 2. How to sort peak-list by adduct parent ion? (Pudney Chris (ext) GBJH) 3. (no subject) (YS LING) ---------------------------------------------------------------------- Message: 1 Date: Wed, 28 Mar 2012 14:56:16 +0200 From: <mark.ea...@syngenta.com> Subject: [Mzmine-devel] Caution with Gap fill re: Identification To: <mzmine-devel@lists.sourceforge.net> Message-ID: <062dc6c03141da48bbcc1b5a02d0d5a40a646b3...@frgocmsxmb04.eame.syngenta.org> Content-Type: text/plain; charset="us-ascii" Dear fellow mzMine users, We have discovered a subtle problem with using the Gap-Fill function for aligned peak lists. The average mass is calculated after gap-filling and this appears to often be different than the true exact mass, presumably due to gap filled peaks with slightly different mass to the found peaks. The consequence of this is that searching our custom exact-mass library may miss metabolites. We have now changed to doing the identification step before any gap-filling, resulting in many more correctly identified peaks. Cheers, Mark -- ----------------------------------------- Mark Earll Research Leader - Metabolomics Analytical Sciences (Office 102/65) [cid:image001.jpg@01CD0CEA.8BA9BD10] Jealott's Hill International Research Centre Bracknell Berkshire RG42 6EY United Kingdom Direct +44 1344 414316 mark.ea...@syngenta.com<mailto:firstname.surn...@syngenta.com> www.syngenta.com<http://www.syngenta.com/> This message may contain confidential information. If you are not the designated recipient, please notify the sender immediately, and delete the original and any copies. Any use of the message by you is prohibited. -------------- next part -------------- An HTML attachment was scrubbed... -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.jpg Type: image/jpeg Size: 1559 bytes Desc: image001.jpg ------------------------------ Message: 2 Date: Thu, 29 Mar 2012 11:57:08 +0800 From: "Pudney Chris (ext) GBJH" <chris.pud...@syngenta.com> Subject: [Mzmine-devel] How to sort peak-list by adduct parent ion? To: "mzmine-devel@lists.sourceforge.net" <mzmine-devel@lists.sourceforge.net> Message-ID: <4f73dd94.3070...@syngenta.com> Content-Type: text/plain; charset="ISO-8859-1"; format=flowed G'day, The Adduct search module adds an identity to adduct peaks of the form <adduct name> <adduct mass> adduct of <parent ion mass> Then if you sort a peak-list by identity adducts get sorted by adduct name/mass (and then <parent ion mass>). It would be nice to be able to sort peaks by parent ion. I can't come up with a neat way of doing this. The best I can come up with is to add a parameter to the Adduct search module that allows you to specify the format of the identity string, e.g. choose between <adduct name> <adduct mass> adduct of <parent ion mass> (default) Adduct <parent ion mass> <plus/minus> <adduct mass> <adduct name> Feels awkward (relies on the sort side-effect) but doesn't mess with the peak-list table implementation. Ideas welcomed? Thanks, Chris. This message may contain confidential information. If you are not the designated recipient, please notify the sender immediately, and delete the original and any copies. Any use of the message by you is prohibited. ------------------------------ Message: 3 Date: Fri, 30 Mar 2012 13:52:52 +0800 From: YS LING <ling8...@gmail.com> Subject: [Mzmine-devel] (no subject) To: mzmine-devel@lists.sourceforge.net Message-ID: <caksxhznx3bcdkokolzuvvjmly595z040ak5aq6w2oxheo7t...@mail.gmail.com> Content-Type: text/plain; charset="big5" Dear MZmine developer: I had a huge problem when i use MZmine 2.7.2. I wonder why there were nothing on my list? I scan my lipid using Parent ion scan. I did get in touch with Tomas before and he did mention about this matter but i didn't understand this matter since MZmine 2.6 can't open RAW file directly. Now i got the MZmine 2.7 and now this is the problem. Is there any one who can help me please. Thank you very much. [image: ???? 1] -- Yee-Soon LING -------------- next part -------------- An HTML attachment was scrubbed... -------------- next part -------------- A non-text attachment was scrubbed... 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