COMPUTER ASSISTED ANALYSIS OF 2D-INADEQUATE NMR SPECTRA

PROBABLY THE MOST POWERFUL METHOD FOR STRUCTURE ELUCIDATION OF AN ORGANIC COMPOUND, SUCH AS A BIOLOGICALLY ACTIVE NATURAL PRODUCT, IS THE TWO-DIMENSIONAL INADEQUATE (INCREDIBLE NATURAL ABUNDANCE DOUBLE QUANTUM TRANSFER EXPERIMENT) NMR EXPERIMENT WHICH ALLOWS ONE TO TRACE THE CARBON SKELETON OF ONE OR MORE MOLECULES FROM A SINGLE SPECTRUM. THE DEVELOPED PROGRAM CCBOND ("CARBON-CARBON BOND") WITH ALLDEVELOPED METHODS FOR CORRECTION OF SPECTRAL DISTORTIONS AUTOMATES THE ANALYSIS OF SUCH SPECTRA AND IMPROVES THE DETECTION LIMIT BY MORE THAN ONE ORDER OF MAGNITUDE COMPAREDTO MANUAL INTERPRETATION, MAKING THE PROGRAM INDISPENSABLE FOR THE ANALYSIS OF SAMPLES WITH MILLIGRAM QUANTITIES (ABOUT20 MICRO MOL) OF COMPOUND. THE GOAL OF THE PROJECT IS TO (1) MAKE DEVELOPED GENERAL METHODS ON PHASING, SHIMMING AND BASELINE CORRECTION AVAILABLE TO THE NMR COMMUNITY, (2) EXTEND PROGRAM CCBOND FROM A FILE-BASED BATCH SYSTEM TO AN INTERACTIVE MENU-DRIVEN APPLICATION, (3) ADD A RULE-BASED EXPERT SYSTEM TO CCBOND FOR DETECTION AND RESOLUTION OF AMBIGUOUS SIGNAL ASSIGNMENTS AND (4) DEVELOP ADEQUATE DOCUMENTATION FOR THE SOFTWARE. THESE EXTENSIONS WILL ENABLE NON-EXPERTS TO EFFICIENTLY USE INADEQUATE SPECTRA IN CONJUNCTION WITH THE AUTOMATED ANALYSIS TO DETERMINE THE STRUCTURE OF MOLECULES SUCH AS TERPENES, ALKALOIDS, HORMONES, ETC. PROBABLY THE MOST POWERFUL METHOD FOR STRUCTURE ELUCIDATION OF AN ORGANIC COMPOUND, SUCH AS A BIOLOGICALLY ACTIVE NATURAL PRODUCT, IS THE TWO-DIMENSIONAL INADEQUATE (INCREDIBLE NATURAL ABUNDANCE DOUBLE QUANTUM TRANSFER EXPERIMENT) NMR EXPERIMENT WHICH ALLOWS ONE TO TRACE THE CARBON SKELETON OF ONE OR MORE MOLECULES FROM A SINGLE SPECTRUM. THE DEVELOPED PROGRAM CCBOND ("CARBON-CARBON BOND") WITH ALLDEVELOPED METHODS FOR CORRECTION OF SPECTRAL DISTORTIONS AUTOMATES THE ANALYSIS OF SUCH SPECTRA AND IMPROVES THE DETECTION LIMIT BY MORE THAN ONE ORDER OF MAGNITUDE COMPAREDTO MANUAL INTERPRETATION, MAKING THE PROGRAM INDISPENSABLE FOR THE ANALYSIS OF SAMPLES WITH MILLIGRAM QUANTITIES (ABOUT20 MICRO MOL) OF COMPOUND. THE GOAL OF THE PROJECT IS TO (1) MAKE DEVELOPED GENERAL METHODS ON PHASING, SHIMMING AND BASELINE CORRECTION AVAILABLE TO THE NMR COMMUNITY, (2) EXTEND PROGRAM CCBOND FROM A FILE-BASED BATCH SYSTEM TO AN INTERACTIVE MENU-DRIVEN APPLICATION, (3) ADD A RULE-BASED EXPERT SYSTEM TO CCBOND FOR DETECTION AND RESOLUTION OF AMBIGUOUS SIGNAL ASSIGNMENTS AND (4) DEVELOP ADEQUATE DOCUMENTATION FOR THE SOFTWARE. THESE EXTENSIONS WILL ENABLE NON-EXPERTS TO EFFICIENTLY USE INADEQUATE SPECTRA IN CONJUNCTION WITH THE AUTOMATED ANALYSIS TO DETERMINE THE STRUCTURE OF MOLECULES SUCH AS TERPENES, ALKALOIDS, HORMONES, ETC.