Spectrum Research, LLC.

SpecMan/SpecManPlus

UNIX User’s Guide

A software tool for computer-aided analysis

of multi-dimensional spectral data

Table of Contents

Introduction. 6

1.1 General 6

1.2 Application Limitations 7

1.3 System Requirements 7

1.4 Help Facility 8

1.5 SpecMan Files 8

1.6 A Note on Operating Systems 8

Getting Started with SpecMan. 9

2.1 Installation of the Program_ 9

2.2 Spectrum Research Licensing 9

2.3 Starting SpecMan 9

2.4 The Basics 10

2.5 The SpecMan Toolbar 12

SpecMan’s File Menu. 13

3.1 Open a Spectrum_ 13

3.2 Open Multiple Spectra 14

3.3 Open Molecule 17

3.4 Save Molecule 19

3.5 Manage Custom Database 19

3.6 Import NMR-SCAPE Database 23

3.7 Save Multiple Spectra 24

3.8 Prepare NMR-SAMS Data 24

3.9 Export 26

3.10 Print 26

3.11 Save Submatrix 27

3.12 Save Projection 28

3.13 Quit 28

SpecMan’s Edit Menu. 29

4.1 Undo 29

4.2 Copy Spectrum_ 29

4.3 Copy Molecule 31

4.4 Copy Assignment 31

4.5 Copy Peaks 32

4.6 Initialization File 33

4.7 Database File 34

4.8 NMR-SAMS Data 35

4.9 Set Labels 36

4.10 Spectral Parameters 36

4.11 Set Reference 38

4.12 Molecule 41

SpecMan’s Display Menu. 44

5.1 Set Active Viewport 44

5.2 Swap Viewports 44

5.3 Threshold 44

5.4 2D Viewport Layout 45

5.5 Units 46

5.6 Tie Views 46

5.7 Overlay 49

5.8 Associate Reference Spectra 51

5.9 1D Slice 53

5.10 Molecule 54

5.11 Peaks Table