nmr-learning/src/compilePredictionTable.js

Learn a database of chemical shift and coupling constants assignments

/**
 * Created by acastillo on 9/26/17.
 */
const stat = require('ml-stat/array');

function compilePredictionTable(samples, options) {
  let maxLevel = 5;// options.maxLevel;
  let algorithm = 0;
  let Util = options.OCLE.Util;
  let result = { H: [], C: [] };
  for (let i = 0; i <= maxLevel; i++) {
    result.H.push({});
    result.C.push({});
  }
  samples.forEach((sample) => {
    // let ocl = sample.general.ocl;
    sample.spectra.nmr.forEach((nmr) => {
      if (nmr.experiment === '1d') {
        let db = result[nmr.nucleus];
        nmr.range.forEach((range) => {
          range.signal.forEach((signal) => {
            if (signal.diaID) {
              signal.diaID.forEach((id) => {
                let hose = null;
                for (let k = 0; k < sample.general.ocl.diaId.length; k++) {
                  if (sample.general.ocl.diaId[k].oclID === id) {
                    hose = sample.general.ocl.diaId[k].hose;
                    break;
                  }
                }
                if (hose) {
                  for (let i = 0; i < hose.length; i++) {
                    if (!db[i][hose[i]]) {
                      db[i][hose[i]] = [];
                    }
                    db[i][hose[i]].push(signal.delta);
                  }
                }
              });
            }
          });
        });
      }
    });
  });

  [result.C, result.H].forEach((db) => {
    db.forEach((hoseMap) => {
      for (const hose of Object.keys(hoseMap)) {
        hoseMap[hose] = getStats(hoseMap[hose]);
      }
    });
  });

  return result;
}

function getStats(entry) {
  const minMax = stat.minMax(entry);
  return {
    min: minMax.min,
    max: minMax.max,
    ncs: entry.length,
    mean: stat.mean(entry),
    median: stat.median(entry),
    std: stat.standardDeviation(entry, false)
  };
}

module.exports = compilePredictionTable;