initial commit

2017-10-10 14:11:20 +01:00
commit c1641bda46
18 changed files with 1057 additions and 0 deletions
--- a/nmr.php
+++ b/nmr.php
@@ -0,0 +1,140 @@
+<pre><?php
+$sData = <<<NMR
+0015   616.623    2.4652     0.0250      2264538
+0016   614.244    2.4557     0.0502      4537255
+0017   611.862    2.4462     0.0265      2399964
+NMR;
+/*
+2.54 (q, J=1.2 Hz, H, )
+2.52 (q, J=1.3 Hz, H, )
+*/
+$aData = explode("\n", trim($sData));
+
+process($aData, $aFreqs, $aShifts);
+switch (count($aData)) {
+	case 2:
+		echo doublet($aFreqs, $aShifts, false);
+		break;
+	case 3:
+		echo triplet($aFreqs, $aShifts, false);
+		break;
+	case 4:
+		echo quartet($aFreqs, $aShifts, false);
+		echo doubletdoublet($aFreqs, $aShifts, false);
+		break;
+	case 6:
+		//echo doubletriplet($aFreqs, $aShifts, false);
+		echo tripletdoublet($aFreqs, $aShifts, false);
+		break;	
+}
+
+function process($aData, &$aFreqs, &$aShifts) {
+	foreach ($aData as $sRow) {
+		$aRow = explode('   ', $sRow);
+		$aFreqs[] = next($aRow);
+		$aShifts[] = next($aRow);
+	}
+}
+
+function average($aData) {
+	return array_sum($aData) / count($aData);
+}
+
+function doublet($aFreqs, $aShifts, $bValues = true) {
+	$aValues = array(
+		($aShifts[0] + $aShifts[1]) / 2,
+		$aFreqs[0] - $aFreqs[1]);
+	return $bValues
+		? $aValues
+		: vsprintf('%.2f (d, J=%.1f Hz, H, )', $aValues);
+}
+
+function triplet($aFreqs, $aShifts, $bValues = true) {
+	$aValues = array(
+		$aShifts[1],
+		average(array(
+			$aFreqs[0] - $aFreqs[1],
+			$aFreqs[1] - $aFreqs[2],
+			($aFreqs[0] - $aFreqs[2]) / 2)));
+	return $bValues
+		? $aValues
+		: vsprintf('%.2f (t, J=%.1f Hz, H, )', $aValues);
+}
+
+function quartet($aFreqs, $aShifts, $bValues = true) {
+	$aValues = array(
+		average($aShifts),
+		average(array(
+			$aFreqs[0] - $aFreqs[1],
+			$aFreqs[1] - $aFreqs[2],
+			$aFreqs[2] - $aFreqs[3])));
+	return $bValues
+		? $aValues
+		: vsprintf('%.2f (q, J=%.1f Hz, H, )', $aValues);
+}
+
+function doubletdoublet($aFreqs, $aShifts, $bValues = true) {
+	$aFirstDoublet = doublet(
+		array_slice($aFreqs, 0, 2),
+		array_slice($aShifts, 0, 2));
+	$aSecondDoublet = doublet(
+		array_slice($aFreqs, 2, 2),
+		array_slice($aShifts, 2, 2));
+	$aDoublet = doublet(
+		array(($aFreqs[0] + $aFreqs[1]) / 2, ($aFreqs[2] + $aFreqs[3]) / 2),
+		array($aFirstDoublet[0], $aSecondDoublet[0]));
+	$aValues = array(
+		$aDoublet[0],
+		$aDoublet[1],
+		($aFirstDoublet[1] + $aSecondDoublet[1]) / 2);
+	return $bValues
+		? $aValues
+		: vsprintf("%.2f (dd, J=%.1f Hz, %.1f Hz, H, )", $aValues);
+}
+
+function doubletriplet($aFreqs, $aShifts, $bValues = true) {
+	$aFirstTriplet = triplet(
+		array_slice($aFreqs, 0, 3),
+		array_slice($aShifts, 0, 3));
+	$aSecondTriplet = triplet(
+		array_slice($aFreqs, 3, 3),
+		array_slice($aShifts, 3, 3));
+	$aDoublet = doublet(
+		array($aFreqs[1], $aFreqs[4]),
+		array($aFirstTriplet[0], $aSecondTriplet[0]));
+	$aValues = array(
+		$aDoublet[0],
+		$aDoublet[1],
+		($aFirstTriplet[1] + $aSecondTriplet[1]) / 2);
+	return $bValues
+		? $aValues
+		: vsprintf('%.2f (dt, J=%.1f Hz, J=%.1f Hz, H, )', $aValues);
+}
+
+function tripletdoublet($aFreqs, $aShifts, $bValues = true) {
+	$aFirstDoublet = doublet(
+		array_slice($aFreqs, 0, 2),
+		array_slice($aShifts, 0, 2));
+	$aSecondDoublet = doublet(
+		array_slice($aFreqs, 2, 2),
+		array_slice($aShifts, 2, 2));
+	$aThirdDoublet = doublet(
+		array_slice($aFreqs, 4, 2),
+		array_slice($aShifts, 4, 2));
+	$aFirstTriplet = triplet(
+		array($aFreqs[0], $aFreqs[2], $aFreqs[4]),
+		array($aShifts[0], $aShifts[2], $aShifts[4]));
+	$aSecondTriplet = triplet(
+		array($aFreqs[1], $aFreqs[3], $aFreqs[5]),
+		array($aShifts[1], $aShifts[3], $aShifts[5]));
+	$aValues = array(
+		($aFirstTriplet[0] + $aSecondTriplet[0]) / 2,
+		($aFirstTriplet[1] + $aSecondTriplet[1]) / 2,
+		average(array(
+			$aFirstDoublet[1],
+			$aSecondDoublet[1],
+			$aThirdDoublet[1])));
+	return $bValues
+		? $aValues
+		: vsprintf('%.2f (td, J=%.1f Hz, J=%.1f Hz, H, )', $aValues);
+}