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Message 1 in thread
From: Philippe Francois (philippe.francois@army.mil.be)
Subject: data conversion - import to Masslab - Masslinx
 
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Newsgroups: sci.techniques.mass-spec
Date: 2002-05-16 06:35:05 PST
Hi,

We would like to know if there's an easy solution to do the following.

We've set up an Access database of hardcopy of MS spectra (from
various sources). Basically, each record (spectrum) in that database
is a list of masses and their corresponding intensities in a table.
The question is : is it possible to convert this information and make
it available under Masslab and/or Masslinx. I know it is possible to
import from ASCII to Masslab, but what information do we have to "put
in" that ASCII file.

Thanks.

Philippe Francois
Message 2 in thread
From: Tobias Kind (tk2002deja@amdis.net)
Subject: Re: data conversion - import to Masslab - Masslinx
 
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Newsgroups: sci.techniques.mass-spec
Date: 2002-05-16 16:15:03 PST
Bonjour/Goeden dag/Guten Tag Philippe,

philippe.francois@army.mil.be (Philippe Francois) wrote in message news:<ac0cc8$dqu$1@news-int.gatech.edu>...
} We've set up an Access database of hardcopy of MS spectra (from
} various sources). Basically, each record (spectrum) in that database
} is a list of masses and their corresponding intensities in a table.
} The question is : is it possible to convert this information and make
} it available under Masslab and/or Masslinx. I know it is possible to
} import from ASCII to Masslab, but what information do we have to "put
} in" that ASCII file.

MS ACCESS --> ASCII --> Masslab and/or Masslinx
(Masslab/MassLib?) and Masslynx

*MASSLAB  Finnigan/VG : no info
*MassLIB from MPI Muehlheim: ASCII/JCAMP Import OK
*MassLynx : ASCII Import OK

(via Databridge:
The ASCII file should contain pairs of 
mass and intensity values in ascending 
order from low to high mass.
The values can be separated by any separator 
e.g. TAB character or a comma. The final 
value in the file should also be followed by a separator.)

------------------------------------------------

You need to 
1) export your data via "file/export/to *.txt,*.csv,*.tab,*.asc
   if this is not possible due to format problems you have to
2) write a macro in VISUAL BASIC for MS ACCESS which
   exports all your data to a simple ASCII file.
   
It is similar to JCAMP4PCA (as "ACCESS export example")
http://www.amdis.net/external/jcamp4pca.htm
taken from the Example Page of
http://www.amdis.net/Chemometrics/Chemometric_examples/chemometric_examples.html

If you have problems send me a record
I'll try (if I catched your problem :-)

With kind regards
Tobias Kind
www.amdis.net
Message 3 in thread
From: Philippe Francois (philippe.francois@army.mil.be)
Subject: Re: data conversion - import to Masslab - Masslinx
 
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Newsgroups: sci.techniques.mass-spec
Date: 2002-05-21 06:25:05 PST
Thanks Tobias, We've tried what you said, and it works. No prob'.
Message 4 in thread
From: Little, James - Eastman (jllittle@eastman.com)
Subject: Re: data conversion - import to Masslab - Masslinx
 
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Newsgroups: sci.techniques.mass-spec
Date: 2002-05-22 06:30:08 PST
I think it would be better to export the spectra to NIST in MSP format.
NIST has a very good search software package that searches both user spectra
and user structures.  The MSP format is very simple, e.g. see attached 

Name: 1,2,3-Propanetriol, tripropanoate
Synon: 1.Propionin, tri-
Synon: Glycerine tripropionate
Synon: Glycerol tripropionate
Synon: Glyceryl tripropionate
Synon: Tripropionin
Synon: Tripropionine;
Comments: Matched NIST reference spectrum
Formula: C12H20O6
MW: 260
CAS#: 139-45-7
DB#: 133
Num Peaks: 41
51 1; 55 13; 57 999; 58 30; 59 3; 
67 2; 73 2; 74 2; 75 3; 76 1; 
81 3; 83 4; 87 4; 88 2; 89 1; 
100 5; 101 1; 103 1; 108 1; 111 3; 
112 8; 113 5; 114 11; 115 4; 117 49; 
118 3; 129 54; 130 42; 131 12; 134 1; 
160 1; 173 109; 174 7; 178 2; 182 2; 
185 2; 186 3; 187 15; 188 3; 196 1; 
221 1; 

and structures are created/exported/imported in mol format.

See information at "A Little Mass Spectrometry and Sailing":
http://users.chartertn.net/slittle

philippe.francois@army.mil.be (Philippe Francois) wrote in message 
news:<ac0cc8$dqu$1@news-int.gatech.edu>...
} We've set up an Access database of hardcopy of MS spectra (from
} various sources). Basically, each record (spectrum) in that database
} is a list of masses and their corresponding intensities in a table.
} The question is : is it possible to convert this information and make
} it available under Masslab and/or Masslinx. I know it is possible to
} import from ASCII to Masslab, but what information do we have to "put
} in" that ASCII file.

James L. Little
Bldg 150
Eastman Chemical Company
Kingsport, TN 37662-5150
Tel 423-229-8685
Pager 423-229-6995, enter pager # 3031
FAX 423-229-4558

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