NAME LIMS for Light Stable Isotopes - Laboratory Information Management System for Light Stable Isotopes ABSTRACT LIMS for Light Stable Isotopes is a Microsoft Access database program for managing samples, analyses, reports, and other data in a stable isotope (and tritium, carbon-14, and chlorofluorocarbon) laboratory. The reliability and accuracy of isotopic data can be improved by utilizing database software to (i) store information about samples, (ii) store the results of mass spectrometric isotope-ratio analyses of samples, (iii) calculate analytical results using standardized algorithms stored in the database, (iv) normalize stable isotopic data to international scales using isotopic reference materials, and (v) generate multi-sheet paper templates for convenient sample loading of automated mass-spectrometer sample preparation manifolds. Major benefits of this system include (i) a dramatic improvement in quality assurance, (ii) an increase in laboratory efficiency, (iii) reduction in workload due to the elimination or reduction of the retyping of data by laboratory personnel, and (iv) a decrease in errors in data reported to sample submitters. Such a database provides a complete record of when and how often laboratory reference materials have been analyzed and it provides a record of what correction factors have been used through time. It provides an audit trail for laboratories. LIMS for Light Stable Isotopes can store information about samples and analytical results for the following isotope ratios, isotopes, and chlorofluorocarbons: 2H/1H 11B/10B 18O/16O 37Cl/35Cl 129Xe/132Xe 3H 13C/12C 21Ne/20Ne 38Ar/36Ar 136Xe/132Xe 3He 14C 22Ne/20Ne 40Ar/36Ar CFC-11 4He 15N/14N 30Si/28Si 83Kr/84Kr CFC-12 7Li/6Li 17O/16O 34S/32S 86Kr/84Kr CFC-113 LIMS for Light Stable Isotopes has proven useful in laboratories that (i) receive samples for isotopic analysis from numerous individuals, and (ii) perform at least a few thousand isotopic analyses per year. Users who do not meet at least one, and likely both these criteria, will probably not find worthwhile the investment in time that it takes to learn and fully apply LIMS for Light Stable Isotopes. Experience has shown that approximately one week is required to become reasonably acquainted with LIMS for Light Stable Isotopes and to set it up for operation in a laboratory. The user should plan one day for the tutorial in the manual and three to four days to set up a new database and begin importing isotopic analyses from mass spectrometers in the laboratory. Although this may seem like a large investment in time, the rewards in increased productivity and better organization in a laboratory far outweigh this setup cost. Numerous improvements were made for continuous flow isotopic analysis in versions 7.13 (for Microsoft Access 97) and 8.13 (for Microsoft Access 2000). It is much easier to import isotopic results from Finnigan ISODAT worksheets, even worksheets on which corrections for amount of sample (linearity corrections) have been added. The capability to determine blank corrections using isotope mass balance from analyses of elemental analyzer samples has been added. It is now possible to calculate and apply drift corrections to isotopic data based on the time of day of analysis. Whereas Finnigan ISODAT software is confined to using only a single peak for calculating delta values, LIMS now enables one to use the mean of two or more reference injections during a continuous flow analysis to calculate delta values. This is useful with Finnigan's GasBench II online sample preparation system. Concentrations of carbon, nitrogen, and sulfur can be calculated based on one or more isotopic reference materials analyzed with a group of samples. Both sample data and isotopic analysis data can now be exported to Excel files. A calculator for determining the amount of sample needed for isotopic analysis based on a previous amount of sample and continuous flow area is now an integral part of LIMS for Light Stable Isotopes. LIMS for Light Stable Isotopes can now assign an error code to Finnigan elemental analyzer analyses in which one of the electrometers has saturated due to analysis of too much sample material, giving rise to incorrect isotopic abundances. METHOD This database software utilizes Microsoft Access to organize samples, projects, isotopes, procedures, media, etc. in data tables. Reports are generated with the Microsoft Access report generator. Calculations are performed by executing queries. Data is presented to the user in user-friendly forms, and can be written to ASCII text files and Microsoft Excel spreadsheet files. HISTORY Two versions of LIMS for Light Stable Isotopes--version 7 for Windows 9x and Windows NT/2000 and Access 97, and version 8 for Windows 9x and Windows NT/2000 and Access 2000--have been developed concurrently. Version 1 for Windows 3.x and Access 2 is no longer supported. In the descriptions of software updates below, the version number of the Access 97 version is followed by the version number of the Access 2000 version (or the no-longer-supported Access 2 version) enclosed in brackets (). The first release of the Access 2000 version (8.13) was made with version 7.13 of the Access 97 version. The first release of the Access 97 version (7.01) was made with the release of version 1.41 of the Access 2 version. Version 7.13 [8.13] 2000/11/08 - Ability to calculate EA concentrations added. Right-button mouse capabilities added. Importing analyses improved by allowing user to view spreadsheet to be imported. Mass spec spreadsheet column names for importing moved from configuration form to Mass Spec form so that column headings for each mass spec can be unique. Print to file added to several reports. Version 7.12 [1.52] 1998/11/12 - Modified code to check date and time separators in Windows Regional Settings. Microsoft Access cannot recognize as valid a date and time such as 9.9.98 11.15.45 where the separator used in both date and time is a decimal. When this is the case, LIMS will prompt the user to change one of the separators before continuing. Version 7.11 [1.51] 1998/10/26 - Workaround provided for known Microsoft Access bug that corrupts data. Any code that uses the bookmark property of a recordset after records have been deleted is susceptible to the bug. LIMS now requeries recordsets immediately after deletions are made. Version 7.10 [1.50] 1998/09/02 - Enabled storage of dual- inlet and elemental analyzer results on the same sample. Version 7.09 [1.49] 1998/06/13 - Added isotopes, isotope- ratios, and compounds 3H, 3He, 4He, 14C, 21Ne/20Ne, 22Ne/20Ne, 38Ar/36Ar, 40Ar/36Ar, 83Kr/84Kr, 86Kr/84Kr, 129Xe/132Xe, CFC-11, CFC-12, and CFC-113. Version 7.08 [1.48] 1998/05/10 - Fixed problem in storing sample delta when Reston-specific features selected. Version 7.07 [1.47] 1998/04/10 - Added new procedure codes to indicate sample preparation procedures: 166 (Std Dev, Low Procedure), 167, 187 (H Conc), 188 (O Conc). Version 7.06 [1.46] 1998/03/03 - Added new software switches for modifying how LIMS is configured; added switches to allow for storage of Finnigan spectrometer elemental analyzer concentrations (STORE_EA_CONCENTRATIONS), Finnigan ion gauge values (STORE_ION_GAUGES), and unexpected procedure codes (STORE_UNEXPECTED_PROCEDURES). Version 7.05 [1.45] 1998/01/28 - Revised importing of project data from Microsoft Excel files. Revised latitude and longitude fields on Sample form. Version 7.04 [1.44] 1997/12/10 - Revised importing of dates to correctly handle non-U.S. conventions followed in specifying dates. Allowed C and N concentrations from elemental analyzer analyses to be imported and stored. Version 7.03 [1.43] 1997/11/05 - Fixed errors related to non-U.S. country settings in Microsoft Windows. Version 7.02 [1.42] 1997/08/02 - Fixed port number importing for Reston-specific analyses. Version 7.01 [1.41] 1997/07/21 - Added peak numbers to database in order to store continuous flow isotope-ratio mass spectrometer analyses. Version 1.33 1996/12/16 - Fixed Delete button on Edit Samples In Progress form to correctly update sample information. Added media validation when storing delta values. Version 1.32 1996/11/01 - Fixed bug preventing low and high procedure codes from being saved for two or more samples. Added low and high procedure code checking. Fixed problem with date shown in Project form. Fixed problems with display of hourglass. Replaced semicolons with commas as delimiters for importing DuPont data. Made modifications to allow importing of and reporting of fractional seconds. Modified code to not allow storing of data when errors encountered in parsing data to be imported. Version 1.31 1996/08/30 - Made modification to store sample headings and isotopic data separately in database rather than in a single data table. Version 1.1 1996/02/11 - Early version with basic functionality. DATA REQUIREMENTS Sample and project information can be entered by hand or imported from Microsoft Excel spreadsheet files. Isotopic analyses can be entered by hand or imported from files saved to diskette by Analytical Precision, Europa Scientific, Finnigan, and Micromass spectrometers, although Micromass continuous flow analyses files cannot be imported. OUTPUT OPTIONS Sample projects with isotopic data can be exported as ASCII text files or Microsoft Excel spreadsheet files. Numerous reports can be generated from LIMS. SYSTEM REQUIREMENTS To run LIMS for Light Stable Isotopes, the following are necessary: - Pentium processor, running at 200 megahertz or faster - Windows 9x, NT 4.0, or Windows 2000 - up to 17.9 megabytes of free disk space - 24 megabytes memory - display resolution of 800x600 - Microsoft Access 97 with Database Drivers and Microsoft Graph installed, and Microsoft Excel 97; OR Microsoft Access 2000 and Microsoft Excel 2000 For optimal performance, the following are recommended: - Pentium processor, running at 450 megahertz or faster - 64 megabytes memory - display resolution of 1024x768 DOCUMENTATION Coplen, T.B., 2000, A guide for the laboratory information management system (LIMS) for light stable isotopes--Versions 7 and 8: U.S. Geological Survey Open- File Report 00-345, 121 p. CONTACTS Operational: U.S. Geological Survey Tyler Coplen 431 National Center Reston, VA 20192 firstname.lastname@example.org Distribution: U.S. Geological Survey Hydrologic Analysis Software Support Program 437 National Center Reston, VA 20192 email@example.com Official versions of U.S. Geological Survey water-resources analysis software are available for electronic retrieval via the World Wide Web (WWW) at: http://water.usgs.gov/software/ and via anonymous File Transfer Protocol (FTP) from: water.usgs.gov (path: /pub/software). The WWW page and anonymous FTP directory from which LIMS for Light Stable Isotopes software can be retrieved are, respectively: http://water.usgs.gov/software/lims.html --and-- /pub/software/geochemical/lims See http://water.usgs.gov/software/ordering_documentation.html for information on ordering printed copies of USGS publications.