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Format of xls data file

tarquinv

Hi All

I have the output of several thousand organic acid MS procedures and need to import the data into a structured database for further analysis. The files I have available are xls (as attached) and data.ms. As far as I know these are the output from an AGILENT 5975C & 7890A mass spec.
I was expecting to find data that gives me abundance vs m/z ratio i.e. simple xy values but the xls files have several data points for each compound. 
- Is there documentation available that describes the xls format?

- Is there a software library that allows me to import the data.ms files so I don't have to parse the xls files?

 

BTW there are also a whole bunch of other files such as ini, res and txt files.

 

Any advice appreciated. 

Thanks.

ORG ACIDS QUANT.XLS
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  • 0

    ProteoWizard: Documentation 

     

    Maybe this is what you are searching for?

     

    Unfortunatly the .ms files format is agilent proprietary binary.. As of my knowledge the documentation isn´t public.. But you might be able to reuse the libraries in the software product to read the files.. People have done it in the past (see Open Source ProteoWizard for example)..

  • 0 in reply to spacefish

    Actually, Hewlett-Packard did publish fairly complete details on the data format of data.ms files in the original documentation for the 5970A MSD.  To the best of my knowledge (perhaps Agilent people can correct this if not so) that same format has been continued.  I provide free software (Quadfiles 1.2) at https://quadtechassociates.com that can read ChemStation files and output their content in text format.  I also provide a code listing in Pascal for reading data.ms files, based on the original Hewlett Packard documentation.  Quadfiles will also read Mass Hunter files (quadrupole MS and MS/MS only), but that is based on inferred data structures, since I do not think Agilent has publicly released the Mass Hunter file format at this time.    

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  • 0 in reply to spacefish

    Actually, Hewlett-Packard did publish fairly complete details on the data format of data.ms files in the original documentation for the 5970A MSD.  To the best of my knowledge (perhaps Agilent people can correct this if not so) that same format has been continued.  I provide free software (Quadfiles 1.2) at https://quadtechassociates.com that can read ChemStation files and output their content in text format.  I also provide a code listing in Pascal for reading data.ms files, based on the original Hewlett Packard documentation.  Quadfiles will also read Mass Hunter files (quadrupole MS and MS/MS only), but that is based on inferred data structures, since I do not think Agilent has publicly released the Mass Hunter file format at this time.    

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