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Searchable Archive

Searchable Archive

NUTS Help

Searchable Archive option (not included in NUTS Lite)

Overview

This NUTS tool allows the user to create and search an archive file containing information about a collection of Nuts spectra. The file is a text file consisting of several fields, identified by keywords.

The information placed into the archive file is taken from the "tailer" of each file in a directory or folder. When a spectrum is processed with Nuts and then saved, several pieces of information are automatically saved in the file tailer. This can include:

a list of peaks defined by PP or within the DP subroutine
a list of integral regions defined via automatic integration (AI) or in the integration subroutine (ID)
a pointer to a metafile (or PICT file on the Mac) containing a molecular structure, imported into the MO routine
items such as multiple names, molecular formula and nucleus which are input via the IF command

Creation of an archive file involves first processing each spectrum and saving the processed data, all in the same directory or folder. The archive file is created within Nuts using the Database Make (DM) command, which reads the tailers of all files in the chosen directory and enters the information into a text file with appropriate keywords. This file could be searched with any search tool, but is most easily searched from within Nuts using the Database Search (DS) command. A dialog box is displayed allowing search criteria to be entered in several fields. With the exception of the chemical shifts, all searches are sub-string searches. For chemical shifts, a value is entered as well as a range. When an entry is made in the Name field, the search operation looks for matches in any of the 3 Name fields defined in the IF routine. Entries can be made in more than one field, which causes the search to find entries which meet all specified criteria (logical AND). Multiple entries can be made in the Name field, separated by a space, to search for a name containing multiple sub-strings. For example, entering "methyl phenyl" would search for occurrence of both methyl and phenyl in the name fields, and select only those containing both.

After the Search button is clicked, a box displays the number of hits found, and clicking on OK displays information about each file, in turn, that matched the search criteria. When the desired file is located, the corresponding spectrum is loaded into Nuts by clicking on the Load button. The information from the file tailer is automatically read, and peak labels, integrals and structures (if any) are displayed. To select another file from that search, use the View Search (VS) command. To perform another search, enter the DS command again.

These commands are available from the Tools menu.

DM — Database Make

This command is active only with the optional Searchable Archive accessory, which allows the user to create and search a database composed of his own files.

Windows version — This command takes all the NUTS files in the selected directory and constructs a text file from information saved in each file’s tailer. This file can then be searched. This file includes pointers to the NUTS spectra, so that files matching search criteria can be loaded into Nuts. When the DM command is executed, a File Open dialog box is displayed. The user selects any file in the directory containing the Nuts data. All files to be included in the database must reside in that directory. The archive file has the default name _master.ndb, which can be renamed only after it is created.

Macintosh version — Due to limitations of the Macintosh operating system and the Microsoft NT cross compiler for the Macintosh, the DM command does not operate in exactly the same way as the Windows version. The problem is that the Macintosh is not capable of creating a list of files in a folder in an automated way, which is used to create the searchable file. Instead, the user must first create a text file consisting of a list of the NUTS files, all saved in one folder, from which Nuts will construct the database. When the DM command is executed, a File Open dialog box is displayed. The user selects this text file, and then the command operates as for the Windows version. The default name for the archive file created by DM is [space]master.ndb (so that it will be displayed at the top of the list of files in that folder).

DS — Database Search

This command is active only with the optional Searchable Archive accessory, which allows the user to create and search a database composed of his own files. The archive file is first created within Nuts using the Database Make (DM) command. Once the archive file has been created, it can be searched using DS. Show me how to search.

The DS command brings up a dialog box in which the user selects the database file created with the DM command. Then a screen is displayed in which the user can enter search criteria for searching that database file. It is possible to search by user name, date, compound name, comment line, molecular formula, nucleus, file name or chemical shift. With the exception of the chemical shifts, all searches are sub-string searches. For chemical shifts, a value is entered as well as a range. When an entry is made in the Name field, the search operation looks for matches in any of the 3 Name fields defined in the IF routine. Entries can be made in more than one field, which causes the search to find entries which meet all specified criteria (logical AND). Multiple entries can be made in the Name field, separated by a space, to search for a name containing multiple sub-strings. For example, entering "methyl phenyl" would search for occurrence of both methyl and phenyl in the name fields, and select only those containing both.

After the Search button is clicked, a box displays the number of hits found, and clicking on OK displays information about each file, in turn, that matched the search criteria. When the desired file is located, the corresponding spectrum is loaded into Nuts by clicking on the Load button. The information from the file tailer is automatically read, and peak labels, integrals and structures (if any) are displayed. To select another file meeting the search criteria, enter VS (View Search). To perform another search, enter the DS command again.

VS — View Database Search

This command is active only with the optional Searchable Archive accessory, which allows the user to create and search a database composed of his own files. The archive file is first created within Nuts using the Database Make (DM) command. Once the archive file has been created, it can be searched using DS. VS is used to return to the list of files created by DS, without performing the search again.

Other Nuts commands which affect operation of the Searchable Archive include

Information Entry (IF) — allows alternate sample or compound names and molecular formula to be entered, and subsequently saved in the file’s tailer. This information is collected into the archive file by the DM command, and is searchable using the DS command.

MetaObjects subroutine (MO) — This subroutine allows one or more graphical objects, such as a molecular structure, to be imp
orted from a file (metafile for Windows, PICT file for Macintosh). A pointer to this file is subsequently saved in the file’s tailer, and is incorporated into the archive file so that it is displayed when the spectrum is loaded following a search operation.

Define Peaks (DP) — A list of peaks selected within the DP subroutine are saved in the file’s tailer and is incorporated into the archive file. This allows searching by chemical shift. Note that peaks selected with the PP command are not saved in the file’s tailer. Peaks must be selected using the DP subroutine.

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Last updated: 2/17/99.