/**
* mass-tools
* @version v7.2.0
* @link https://github.com/cheminfo/mass-tools#readme
* @license MIT
*/
(function (global, factory) {
typeof exports === 'object' && typeof module !== 'undefined' ? factory(exports) :
typeof define === 'function' && define.amd ? define(['exports'], factory) :
(global = typeof globalThis !== 'undefined' ? globalThis : global || self, factory(global.MassTools = {}));
})(this, (function (exports) { 'use strict';
// eslint-disable-next-line @typescript-eslint/unbound-method
const toString$2 = Object.prototype.toString;
/**
* Checks if an object is an instance of an Array (array or typed array, except those that contain bigint values).
*
* @param value - Object to check.
* @returns True if the object is an array or a typed array.
*/
function isAnyArray$2(value) {
const tag = toString$2.call(value);
return tag.endsWith('Array]') && !tag.includes('Big');
}
var commonjsGlobal = typeof globalThis !== 'undefined' ? globalThis : typeof window !== 'undefined' ? window : typeof global !== 'undefined' ? global : typeof self !== 'undefined' ? self : {};
function getDefaultExportFromCjs (x) {
return x && x.__esModule && Object.prototype.hasOwnProperty.call(x, 'default') ? x['default'] : x;
}
function commonjsRequire (path) {
throw new Error('Could not dynamically require "' + path + '". Please configure the dynamicRequireTargets or/and ignoreDynamicRequires option of @rollup/plugin-commonjs appropriately for this require call to work.');
}
/**
* Calculates the median of an array
*
* @param input - Array containing values
* @returns - median
*/
function xMedian(input) {
if (!isAnyArray$2(input)) {
throw new TypeError('input must be an array');
}
if (input.length === 0) {
throw new TypeError('input must not be empty');
}
const array = input.slice();
let low = 0;
let high = array.length - 1;
let middle = 0;
let currentLow = 0;
let currentHigh = 0;
let median = calcMiddle(low, high);
while (true) {
if (high <= low) {
return array[median];
}
if (high === low + 1) {
if (array[low] > array[high]) {
swap(array, low, high);
}
return array[median];
}
// Find median of low, middle and high items; swap into position low
middle = calcMiddle(low, high);
if (array[middle] > array[high]) swap(array, middle, high);
if (array[low] > array[high]) swap(array, low, high);
if (array[middle] > array[low]) swap(array, middle, low);
// Swap low item (now in position middle) into position (low+1)
swap(array, middle, low + 1);
// Nibble from each end towards middle, swapping items when stuck
currentLow = low + 1;
currentHigh = high;
while (true) {
do currentLow++; while (array[low] > array[currentLow]);
do currentHigh--; while (array[currentHigh] > array[low]);
if (currentHigh < currentLow) {
break;
}
swap(array, currentLow, currentHigh);
}
// Swap middle item (in position low) back into correct position
swap(array, low, currentHigh);
// Re-set active partition
if (currentHigh <= median) {
low = currentLow;
}
if (currentHigh >= median) {
high = currentHigh - 1;
}
}
}
function swap(array, i, j) {
const temp = array[j];
array[j] = array[i];
array[i] = temp;
}
function calcMiddle(i, j) {
return Math.floor((i + j) / 2);
}
/**
* This function
* @param output - undefined or a new array
* @param length - length of the output array
* @returns
*/
function getOutputArray(output, length) {
if (output !== undefined) {
if (!isAnyArray$2(output)) {
throw new TypeError('output option must be an array if specified');
}
if (output.length !== length) {
throw new TypeError('the output array does not have the correct length');
}
return output;
} else {
return new Float64Array(length);
}
}
/**
* Checks if input is of type array
*
* @param input - input
*/
function xCheck$2(input) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
const {
minLength
} = options;
if (!isAnyArray$2(input)) {
throw new TypeError('input must be an array');
}
if (input.length === 0) {
throw new TypeError('input must not be empty');
}
if (minLength && input.length < minLength) {
throw new Error(`input must have a length of at least ${minLength}`);
}
}
/**
* Returns the closest index of a `target`
*
* @param array - array of numbers
* @param target - target
* @returns - closest index
*/
function xFindClosestIndex$3(array, target) {
let options = arguments.length > 2 && arguments[2] !== undefined ? arguments[2] : {};
const {
sorted = true
} = options;
if (sorted) {
let low = 0;
let high = array.length - 1;
let middle = 0;
while (high - low > 1) {
middle = low + (high - low >> 1);
if (array[middle] < target) {
low = middle;
} else if (array[middle] > target) {
high = middle;
} else {
return middle;
}
}
if (low < array.length - 1) {
if (Math.abs(target - array[low]) < Math.abs(array[low + 1] - target)) {
return low;
} else {
return low + 1;
}
} else {
return low;
}
} else {
let index = 0;
let diff = Number.POSITIVE_INFINITY;
for (let i = 0; i < array.length; i++) {
const currentDiff = Math.abs(array[i] - target);
if (currentDiff < diff) {
diff = currentDiff;
index = i;
}
}
return index;
}
}
/**
* Returns an object with {fromIndex, toIndex} for a specific from / to
*
* @param x - array of numbers
* @param options - Options
*/
function xGetFromToIndex$2(x) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
let {
fromIndex,
toIndex,
from,
to
} = options;
if (fromIndex === undefined) {
if (from !== undefined) {
fromIndex = xFindClosestIndex$3(x, from);
} else {
fromIndex = 0;
}
}
if (toIndex === undefined) {
if (to !== undefined) {
toIndex = xFindClosestIndex$3(x, to);
} else {
toIndex = x.length - 1;
}
}
if (fromIndex < 0) fromIndex = 0;
if (toIndex < 0) toIndex = 0;
if (fromIndex >= x.length) fromIndex = x.length - 1;
if (toIndex >= x.length) toIndex = x.length - 1;
if (fromIndex > toIndex) [fromIndex, toIndex] = [toIndex, fromIndex];
return {
fromIndex,
toIndex
};
}
/**
* Computes the maximal value of an array of values
*
* @param array - array of numbers
* @param options - options
*/
function xMaxValue$2(array) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
xCheck$2(array);
const {
fromIndex,
toIndex
} = xGetFromToIndex$2(array, options);
let maxValue = array[fromIndex];
for (let i = fromIndex + 1; i <= toIndex; i++) {
if (array[i] > maxValue) {
maxValue = array[i];
}
}
return maxValue;
}
/**
* Computes the minimal value of an array of values
*
* @param array - array of numbers
* @param options - options
*/
function xMinValue$1(array) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
xCheck$2(array);
const {
fromIndex,
toIndex
} = xGetFromToIndex$2(array, options);
let minValue = array[fromIndex];
for (let i = fromIndex + 1; i <= toIndex; i++) {
if (array[i] < minValue) {
minValue = array[i];
}
}
return minValue;
}
/**
* Check if the values are separated always by the same difference
*
* @param array - Monotone growing array of number
*/
function xIsEquallySpaced(array) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
if (array.length < 3) return true;
const {
tolerance = 0.05
} = options;
let maxDx = 0;
let minDx = Number.MAX_SAFE_INTEGER;
for (let i = 0; i < array.length - 1; ++i) {
let absoluteDifference = array[i + 1] - array[i];
if (absoluteDifference < minDx) {
minDx = absoluteDifference;
}
if (absoluteDifference > maxDx) {
maxDx = absoluteDifference;
}
}
return (maxDx - minDx) / maxDx < tolerance;
}
/**
* Returns true if x is monotone
*
* @param array - array of numbers
*/
function xIsMonotonic(array) {
if (array.length <= 2) {
return 1;
}
if (array[0] === array[1]) {
// maybe a constant series
for (let i = 1; i < array.length - 1; i++) {
if (array[i] !== array[i + 1]) return 0;
}
return 1;
}
if (array[0] < array[array.length - 1]) {
for (let i = 0; i < array.length - 1; i++) {
if (array[i] >= array[i + 1]) return 0;
}
return 1;
} else {
for (let i = 0; i < array.length - 1; i++) {
if (array[i] <= array[i + 1]) return 0;
}
return -1;
}
}
/**
* This function calculates the median absolute deviation (MAD)
* https://en.wikipedia.org/wiki/Median_absolute_deviation
* @param array
*/
function xMedianAbsoluteDeviation(array) {
const median = xMedian(array);
const averageDeviations = new Float64Array(array.length);
for (let i = 0; i < array.length; i++) {
averageDeviations[i] = Math.abs(array[i] - median);
}
return {
median,
mad: xMedian(averageDeviations)
};
}
/**
* Return min and max values of an array
*
* @param array - array of number
* @returns - Object with 2 properties, min and max
*/
function xMinMaxValues(array) {
xCheck$2(array);
let min = array[0];
let max = array[0];
for (let value of array) {
if (value < min) min = value;
if (value > max) max = value;
}
return {
min,
max
};
}
/**
* Determine noise level using MAD https://en.wikipedia.org/wiki/Median_absolute_deviation
* Constant to convert mad to sd calculated using https://www.wolframalpha.com/input?i=sqrt%282%29+inverse+erf%280.5%29
* This assumes a gaussian distribution of the noise
* @param array
* @returns noise level corresponding to one standard deviation
*/
function xNoiseStandardDeviation(array) {
const {
mad,
median
} = xMedianAbsoluteDeviation(array);
return {
sd: mad / 0.6744897501960817,
mad,
median
};
}
/**
* Calculate the sum of the values
*
* @param array - Object that contains property x (an ordered increasing array) and y (an array).
* @param options - Options.
* @returns XSum value on the specified range.
*/
function xSum(array) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
xCheck$2(array);
const {
fromIndex,
toIndex
} = xGetFromToIndex$2(array, options);
let sumValue = array[fromIndex];
for (let i = fromIndex + 1; i <= toIndex; i++) {
sumValue += array[i];
}
return sumValue;
}
/**
* Divides the data with either the sum, the absolute sum or the maximum of the data
* @param array - Array containing values
* @param options - options
* @returns - normalized data
*/
function xNormed(input) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
const {
algorithm = 'absolute',
value = 1
} = options;
xCheck$2(input);
const output = getOutputArray(options.output, input.length);
if (input.length === 0) {
throw new Error('input must not be empty');
}
switch (algorithm.toLowerCase()) {
case 'absolute':
{
let absoluteSumValue = absoluteSum(input) / value;
if (absoluteSumValue === 0) {
throw new Error('xNormed: trying to divide by 0');
}
for (let i = 0; i < input.length; i++) {
output[i] = input[i] / absoluteSumValue;
}
return output;
}
case 'max':
{
let currentMaxValue = xMaxValue$2(input);
if (currentMaxValue === 0) {
throw new Error('xNormed: trying to divide by 0');
}
const factor = value / currentMaxValue;
for (let i = 0; i < input.length; i++) {
output[i] = input[i] * factor;
}
return output;
}
case 'sum':
{
let sumFactor = xSum(input) / value;
if (sumFactor === 0) {
throw new Error('xNormed: trying to divide by 0');
}
for (let i = 0; i < input.length; i++) {
output[i] = input[i] / sumFactor;
}
return output;
}
default:
throw new Error(`norm: unknown algorithm: ${algorithm}`);
}
}
function absoluteSum(input) {
let sumValue = 0;
for (let i = 0; i < input.length; i++) {
sumValue += Math.abs(input[i]);
}
return sumValue;
}
/**
* Throw an error in no an object of x,y arrays
*
* @param data - array of points {x,y,z}
*/
function xyCheck(data) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
const {
minLength
} = options;
if (typeof data !== 'object' || !isAnyArray$2(data.x) || !isAnyArray$2(data.y)) {
throw new Error('Data must be an object of x and y arrays');
}
if (data.x.length !== data.y.length) {
throw new Error('The x and y arrays must have the same length');
}
if (minLength && data.x.length < minLength) {
throw new Error(`data.x must have a length of at least ${minLength}`);
}
}
/**
* Filters x,y values to allow strictly growing values in x axis.
*
* @param data - Object that contains property x (an ordered increasing array) and y (an array).
*/
function xyEnsureGrowingX(data) {
xyCheck(data);
if (xIsMonotonic(data.x) === 1) return data;
const x = Array.from(data.x);
const y = Array.from(data.y);
let prevX = Number.NEGATIVE_INFINITY;
let currentIndex = 0;
for (let index = 0; index < x.length; index++) {
if (prevX < x[index]) {
if (currentIndex < index) {
x[currentIndex] = x[index];
y[currentIndex] = y[index];
}
currentIndex++;
prevX = x[index];
}
}
x.length = currentIndex;
y.length = currentIndex;
return {
x,
y
};
}
/** Filter an array x/y based on various criteria x points are expected to be sorted
*
* @param data - object containing 2 properties x and y
* @param minRelativeYValue - the minimum relative value compare to the Y max value
* @return filtered data
*/
function xyFilterMinYValue(data, minRelativeYValue) {
if (minRelativeYValue === undefined) return data;
const {
x,
y
} = data;
const {
min,
max
} = xMinMaxValues(y);
const threshold = max * minRelativeYValue;
if (min >= threshold) return data;
const newX = [];
const newY = [];
for (let i = 0; i < x.length; i++) {
if (y[i] >= threshold) {
newX.push(x[i]);
newY.push(y[i]);
}
}
return {
x: newX,
y: newY
};
}
/** Function that sorts arrays or Float64Arrays in ascending order
*
* @param array - array to sort
* @returns sorted array
*/
/** Function that sorts arrays or Float64Arrays in descending order
*
* @param array - array to sort
* @returns sorted array
*/
function xSortDescending(array) {
if (array instanceof Float64Array) {
return array.sort().reverse();
} else if (Array.isArray(array)) {
return array.sort((a, b) => b - a);
}
throw new Error('Trying to sort non aray');
}
/** Filter an array x/y based on various criteria x points are expected to be sorted
*
* @param data - object containing 2 properties x and y
* @param options - options
* @return filtered data
*/
function xyFilterTopYValues(data, nbPeaks) {
if (nbPeaks === undefined) return data;
if (nbPeaks > data.x.length) return data;
const {
x,
y
} = data;
const newX = [];
const newY = [];
const descending = xSortDescending(y.slice());
const threshold = descending[nbPeaks - 1];
let nbThreshold = 0;
for (let i = 0; i < nbPeaks; i++) {
if (descending[i] === threshold) {
nbThreshold++;
}
}
for (let i = 0; i < x.length; i++) {
if (y[i] > threshold) {
newX.push(x[i]);
newY.push(y[i]);
} else if (y[i] === threshold) {
nbThreshold--;
if (nbThreshold >= 0) {
newX.push(x[i]);
newY.push(y[i]);
}
}
}
return {
x: newX,
y: newY
};
}
/**
* Join x / y values when difference in X is closer than delta.
* When joining, y values are summed and x values are weighted average
*
* @param data - Object that contains property x (an ordered increasing array) and y (an array)
* @param options - Options
* @returns - An object with the xyIntegration function
*/
function xyJoinX(data) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
xyCheck(data);
const {
delta = 1
} = options;
const deltaIsFunction = typeof delta === 'function';
const x = Array.from(data.x);
const y = Array.from(data.y);
if (x.length < 2) {
return {
x,
y
};
}
let position = 0;
for (let i = 1; i < x.length; i++) {
let difference = x[i] - x[i - 1];
let currentDelta = deltaIsFunction ? delta((x[i] + x[i - 1]) / 2) : delta;
if (difference <= currentDelta) {
// we join
if (y[position] !== 0 || y[i] !== 0) {
x[position] = (x[position] * y[position] + x[i] * y[i]) / (y[position] + y[i]);
y[position] += y[i];
}
} else {
position++;
x[position] = x[i];
y[position] = y[i];
}
}
x.length = position + 1;
y.length = position + 1;
return {
x,
y
};
}
/**
* This function performs a quick sort of the x array while transforming the y array to preserve the coordinates.
*
* @param data - Object that contains property x (Array) and y (Array)
*/
function xySortX(data) {
const {
x,
y
} = data;
if (xIsMonotonic(x) && x.length > 1) {
if (x[0] < x[1]) {
return {
x: Float64Array.from(x),
y: Float64Array.from(y)
};
} else {
return {
x: Float64Array.from(x).reverse(),
y: Float64Array.from(y).reverse()
};
}
}
let xyObject = x.map((val, index) => ({
x: val,
y: y[index]
})).sort((a, b) => a.x - b.x);
let response = {
x: new Float64Array(x.length),
y: new Float64Array(y.length)
};
for (let i = 0; i < x.length; i++) {
response.x[i] = xyObject[i].x;
response.y[i] = xyObject[i].y;
}
return response;
}
/**
* GetSlots.
*
* @param data - data.
* @param options - Options.
*/
function getSlots(data) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
const {
delta = 1
} = options;
const deltaIsFunction = typeof delta === 'function';
let possibleXs = Float64Array.from([].concat(...data.map(spectrum => spectrum.x))).sort();
if (possibleXs.length === 0) {
throw new Error('xyArrayMerge can not process empty arrays');
}
let currentSlot = {
from: possibleXs[0],
to: possibleXs[0],
average: possibleXs[0],
sum: possibleXs[0],
number: 1
};
let slots = [currentSlot];
for (let i = 1; i < possibleXs.length; i++) {
let currentDelta = deltaIsFunction ? delta(possibleXs[i]) : delta;
if (possibleXs[i] - currentSlot.to <= currentDelta) {
currentSlot.to = possibleXs[i];
currentSlot.number++;
currentSlot.sum += possibleXs[i];
currentSlot.average = currentSlot.sum / currentSlot.number;
} else {
currentSlot = {
from: possibleXs[i],
to: possibleXs[i],
average: possibleXs[i],
sum: possibleXs[i],
number: 1
};
slots.push(currentSlot);
}
}
return slots;
}
/**
* Aligns data, can be used for spectra
*
* @param data - data
* @param options - Options
*/
function xyArrayAlign(data) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
const {
delta = 1,
requiredY = false
} = options;
data = data.map(spectrum => xyJoinX(spectrum, {
delta
}));
const slots = getSlots(data, options);
let x = Float64Array.from(slots.map(slot => slot.average));
let ys = new Array(data.length).fill(0).map(() => new Float64Array(x.length));
let positions = new Uint32Array(data.length);
for (let i = 0; i < slots.length; i++) {
let slot = slots[i];
for (let j = 0; j < data.length; j++) {
let spectrum = data[j];
while (positions[j] < spectrum.x.length && spectrum.x[positions[j]] <= slot.to) {
ys[j][i] += spectrum.y[positions[j]];
positions[j]++;
}
}
}
if (requiredY) return filterRequiredY(x, ys);
return {
x,
ys
};
}
function filterRequiredY(x, ys) {
const newX = [];
const newYs = new Array(ys.length).fill(0).map(() => []);
for (let i = 0; i < x.length; i++) {
if (ys.every(y => y[i] !== 0)) {
newX.push(x[i]);
for (let j = 0; j < ys.length; j++) {
newYs[j].push(ys[j][i]);
}
}
}
return {
x: newX,
ys: newYs
};
}
/**
* Throw an error in no an object of x,y arrays
*
* @param points - list of points
*/
function xyObjectCheck() {
let points = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : [];
if (!Array.isArray(points)) {
throw new Error('ArrayPoints must be an array of {x,y} object');
}
if (points.length > 0 && (points[0].x === undefined || points[0].y === undefined)) {
throw new Error('ArrayPoints must be an array of {x,y} object');
}
}
/**
* Finds the max x value and return a {x,y,index} point
*
* @param points - Object that contains property x (an ordered increasing array) and y (an array)
*/
function xyObjectMaxXPoint() {
let points = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : [];
xyObjectCheck(points);
if (points.length === 0) return {
x: 0,
y: 0
};
let current = {
x: points[0].x,
y: points[0].y,
index: 0
};
for (let i = 1; i < points.length; i++) {
if (points[i].x > current.x) {
current = {
x: points[i].x,
y: points[i].y,
index: i
};
}
}
return current;
}
/**
* Finds the min x value and return a {x,y,index} point
*
* @param points - Object that contains property x (an ordered increasing array) and y (an array)
*/
function xyObjectMinXPoint() {
let points = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : [];
xyObjectCheck(points);
if (points.length === 0) return {
x: 0,
y: 0
};
let current = {
x: points[0].x,
y: points[0].y,
index: 0
};
for (let i = 1; i < points.length; i++) {
if (points[i].x < current.x) {
current = {
x: points[i].x,
y: points[i].y,
index: i
};
}
}
return current;
}
/**
* Calculate the sum of Y values
*
* @param points - Object that contains property x and y (an array)
*/
function xyObjectSumY() {
let points = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : [];
xyObjectCheck(points);
let sum = 0;
for (let point of points) {
sum += point.y;
}
return sum;
}
/**
* Filter the array by taking the higher peaks and only
* keep one per slot.
* There are 2 different slots, the smallest one will have the
* extra annotation `close` to true
* @param {array} peaks - array of all the peaks
* @param {object} [options={}]
* @param {number} [options.from] - min X value of the window to consider
* @param {number} [options.to] - max X value of the window to consider
* @param {number} [options.searchMonoisotopicRatio=0] - search previous peaks with at least ratio height
* @param {number} [options.limit=20] - max number of peaks
* @param {number} [options.threshold=0.01] - minimal intensity compare to base peak
* @param {number} [options.numberSlots=10] - define the number of slots and indirectly the slot width
* @param {number} [options.numberCloseSlots=50]
* @returns {array} - copy of peaks with 'close' annotation
*/
function getBestPeaks$1(peaks) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
const {
searchMonoisotopicRatio = 0,
from = xyObjectMinXPoint(peaks).x,
to = xyObjectMaxXPoint(peaks).x,
limit = 20,
threshold = 0.01,
numberCloseSlots = 50,
numberSlots = 10
} = options;
let slot = (to - from) / numberSlots;
let closeSlot = (to - from) / numberCloseSlots;
let selected = peaks.filter(peak => peak.x >= from && peak.x <= to).map(peak => {
return {
peak,
monoisotopic: false
};
});
if (searchMonoisotopicRatio) {
selected = selected.sort((a, b) => b.peak.x - a.peak.x);
for (let i = 0; i < selected.length; i++) {
let item = selected[i];
for (let j = i + 1; j < selected.length; j++) {
let nextItem = selected[j];
if (item.peak.x - nextItem.peak.x < 0.09) continue;
if (item.peak.x - nextItem.peak.x > 1.1) break;
if (nextItem.peak.y > item.peak.y * searchMonoisotopicRatio) {
item.monoisotopic = false;
nextItem.monoisotopic = true;
break;
}
}
}
}
selected = selected.sort((a, b) => {
if (a.monoisotopic && !b.monoisotopic) return -1;
if (b.monoisotopic && !a.monoisotopic) return 1;
return b.peak.y - a.peak.y;
});
let toReturn = [];
if (selected.length === 0) return [];
let minY = selected[0].peak.y * threshold;
peakLoop: for (let item of selected) {
if (item.peak.y < minY) {
if (item.monoisotopic) {
continue;
} else {
break;
}
}
let close = false;
for (let existing of toReturn) {
if (Math.abs(existing.x - item.peak.x) < closeSlot) {
continue peakLoop;
}
if (Math.abs(existing.x - item.peak.x) < slot) {
close = true;
}
}
let newPeak = JSON.parse(JSON.stringify(item.peak));
newPeak.close = close;
toReturn.push(newPeak);
if (toReturn.length === limit) break;
}
return toReturn.sort((a, b) => a.x - b.x);
}
/**
* Define static variable corresponding to the various Kinds of a molecular formula part.
*/
const Kind = {
BEGIN: 'begin',
ATOM: 'atom',
MULTIPLIER_RANGE: 'multiplierRange',
ISOTOPE: 'isotope',
ISOTOPE_RATIO: 'isotopeRatio',
CHARGE: 'charge',
SALT: 'salt',
OPENING_PARENTHESIS: 'openingParenthesis',
CLOSING_PARENTHESIS: 'closingParenthesis',
PRE_MULTIPLIER: 'preMultiplier',
MULTIPLIER: 'multiplier',
TEXT: 'text',
ANCHOR: 'anchor',
COMMENT: 'comment'
};
/**
* Parse a string to extract the charge
* The charge may be in the form --, +++, +3, -2, 4+, 2-
* @param {*} charge
*/
function parseCharge(charge) {
charge = charge.replace(/[()]/g, '');
let chargeNumber = 0;
if (charge.match(/^[+-]+$/)) {
for (let i = 0; i < charge.length; i++) {
if (charge.charAt(i) === '+') chargeNumber++;else chargeNumber--;
}
} else if (charge.match(/^[0-9]+[+-]$/)) {
chargeNumber = Number(charge.charAt(charge.length - 1) + charge.substring(0, charge.length - 1));
} else {
chargeNumber = Number(charge);
}
return chargeNumber;
}
/**
* Parse a mf to an array of kind / value
* @param {String} mf
*/
function parse(mf) {
return new MFParser().parse(mf);
}
class MFParser {
parse() {
let mf = arguments.length > 0 && arguments[0] !== undefined ? arguments[0] : '';
this.mf = mf;
this.i = 0;
this.result = [];
let lastKind = Kind.BEGIN;
while (this.i < mf.length) {
if (this.result.length > 0 && this.result[this.result.length - 1].kind !== Kind.TEXT) {
lastKind = this.result[this.result.length - 1].kind;
}
let char = mf.charAt(this.i);
let ascii = mf.charCodeAt(this.i);
let nextAscii = 0;
if (this.i + 1 < mf.length) nextAscii = mf.charCodeAt(this.i + 1);
if (ascii > 47 && ascii < 58 || char === '-' && nextAscii > 47 && nextAscii < 58) {
// a number
let value = this.getNumber(ascii);
if (lastKind === Kind.SALT || lastKind === Kind.BEGIN || lastKind === Kind.OPENING_PARENTHESIS) {
if (value.to) {
throw new MFError(this.mf, this.i, 'Premultiplier may not contain a -');
}
this.result.push({
kind: Kind.PRE_MULTIPLIER,
value: value.from
});
} else if (lastKind === Kind.ANCHOR) {
if (value.to) {
throw new MFError(this.mf, this.i, 'Anchor ID may not contain -');
}
this.result[this.result.length - 1].value = value.from;
} else if (value.to) {
this.result.push({
kind: Kind.MULTIPLIER_RANGE,
value: {
from: Math.min(value.from, value.to),
to: Math.max(value.from, value.to)
}
});
} else {
this.result.push({
kind: Kind.MULTIPLIER,
value: value.from
});
}
continue;
} else if (char === '.') {
// a point
this.result.push({
kind: Kind.SALT,
value: char
});
// it is not in a number otherwise it would have been taken before
// it must be in a salt
} else if (char === '#') {
// an anchor
this.result.push({
kind: Kind.ANCHOR,
value: 0
});
// it is not in a number otherwise it would have been taken before
// it must be in a salt
} else if (ascii > 64 && ascii < 91) {
// an uppercase = new atom
let value = this.getAtom(ascii);
this.result.push({
kind: Kind.ATOM,
value
});
continue;
} else if (ascii > 96 && ascii < 123) {
// a lowercase
throw new MFError(this.mf, this.i, 'found a lowercase not following an uppercase');
} else if (char === '(') {
let charge = this.getParenthesisCharge(ascii);
if (charge) {
this.result.push({
kind: Kind.CHARGE,
value: charge
});
} else {
this.result.push({
kind: Kind.OPENING_PARENTHESIS,
value: '('
});
}
} else if (char === ')') {
this.result.push({
kind: Kind.CLOSING_PARENTHESIS,
value: ')'
});
} else if (char === '[') {
// defines an isotope
let isotope = this.getIsotope(ascii);
this.result.push({
kind: Kind.ISOTOPE,
value: isotope
});
} else if (char === ']') {
throw new MFError(this.mf, this.i, 'should never meet an closing bracket not in isotopes');
} else if (char === '{') {
// can define an exotic isotopic ratio or mixtures of groups
let isotopeRatio = this.getCurlyBracketIsotopeRatio(ascii);
if (lastKind === Kind.ATOM) {
let lastResult = this.result[this.result.length - 1];
lastResult.kind = Kind.ISOTOPE_RATIO;
lastResult.value = {
atom: lastResult.value,
ratio: isotopeRatio
};
} else {
throw new MFError(this.mf, this.i, 'isotopic composition has to follow an atom');
}
} else if (char === '}') {
throw new MFError(this.mf, this.i, 'found a unexpected closing curly bracket');
} else if (char === '+') {
// charge not in parenthesis
let charge = this.getNonParenthesisCharge(ascii);
this.result.push({
kind: Kind.CHARGE,
value: charge
});
} else if (char === '-') {
// charge not in parenthesis
let charge = this.getNonParenthesisCharge(ascii);
this.result.push({
kind: Kind.CHARGE,
value: charge
});
} else if (char === '$') {
// it is a comment after
this.result.push({
kind: Kind.COMMENT,
value: this.mf.substring(this.i + 1)
});
break;
} else {
this.result.push({
kind: Kind.TEXT,
value: char
});
}
this.i++;
}
this.checkParenthesis();
return this.result;
}
checkParenthesis() {
let counter = 0;
for (let line of this.result) {
if (line.kind === Kind.OPENING_PARENTHESIS) counter++;
if (line.kind === Kind.CLOSING_PARENTHESIS) counter--;
}
if (counter !== 0) {
throw new MFError(this.mf, this.i, 'number of opening and closing parenthesis not equal');
}
}
getNumber(ascii) {
let number = '';
let previous;
do {
previous = ascii;
number += String.fromCharCode(ascii);
this.i++;
ascii = this.mf.charCodeAt(this.i);
} while (ascii > 47 && ascii < 58 || ascii === 46 || ascii === 45 || ascii === 47); // number . - /
// we need to deal with the case there is a from / to
if (previous === 46) this.i--;
let indexOfDash = number.indexOf('-', 1);
if (indexOfDash > -1) {
return {
from: parseNumberWithDivision(number.substr(0, indexOfDash)),
to: parseNumberWithDivision(number.substr(indexOfDash + 1))
};
}
return {
from: parseNumberWithDivision(number)
};
}
getAtom(ascii) {
let atom = '';
do {
atom += String.fromCharCode(ascii);
this.i++;
ascii = this.mf.charCodeAt(this.i);
} while (ascii > 96 && ascii < 123);
return atom;
}
getIsotope(ascii) {
// [13C]
let substring = '';
do {
substring += String.fromCharCode(ascii);
this.i++;
ascii = this.mf.charCodeAt(this.i);
} while (ascii !== 93 && this.i <= this.mf.length);
let atom = substring.replace(/[^a-zA-Z]/g, '');
let isotope = Number(substring.replace(/[^0-9]/g, ''));
return {
atom,
isotope
};
}
getCurlyBracketIsotopeRatio(ascii) {
let substring = '';
let first = true;
do {
if (!first) {
substring += String.fromCharCode(ascii);
} else {
first = false;
}
this.i++;
ascii = this.mf.charCodeAt(this.i);
} while (ascii !== 125 && this.i <= this.mf.length); // closing curly bracket
if (substring.match(/^[0-9,]+$/)) {
return substring.split(',').map(a => Number(a));
}
throw new MFError(this.mf, this.i, 'Curly brackets should contain only number and comma');
}
getParenthesisCharge(ascii) {
let substring = '';
let begin = this.i;
do {
substring += String.fromCharCode(ascii);
this.i++;
ascii = this.mf.charCodeAt(this.i);
} while (ascii !== 41 && this.i <= this.mf.length); // closing parenthesis
if (substring.match(/^\([0-9+-]+$/)) {
return parseCharge(substring.substring(1));
} else {
this.i = begin;
return undefined;
}
}
getNonParenthesisCharge(ascii) {
let substring = '';
do {
substring += String.fromCharCode(ascii);
this.i++;
ascii = this.mf.charCodeAt(this.i);
} while (ascii === 43 || ascii === 45 || ascii > 47 && ascii < 58);
this.i--;
return parseCharge(substring);
}
}
class MFError extends SyntaxError {
constructor(mf, i, message) {
let text = `${message}\n\n${mf}\n${' '.repeat(i)}^`;
super(text);
}
}
function parseNumberWithDivision(string) {
if (string.includes('/')) {
let parts = string.split('/');
if (parts.length !== 2) {
throw new TypeError('Can not parse MF with number like: ', string);
}
return Number(parts[0]) / Number(parts[1]);
} else {
return Number(string);
}
}
const superscript = {
0: '⁰',
1: '¹',
2: '²',
3: '³',
4: '⁴',
5: '⁵',
6: '⁶',
7: '⁷',
8: '⁸',
9: '⁹',
'+': '⁺',
'-': '⁻',
'(': '⁽',
')': '⁾',
'{': '⁽',
'}': '⁾',
'.': '˙',
',': '˙'
};
const subscript = {
0: '₀',
1: '₁',
2: '₂',
3: '₃',
4: '₄',
5: '₅',
6: '₆',
7: '₇',
8: '₈',
9: '₉',
'(': '₍',
')': '₎',
'{': '₍',
'}': '₎',
'.': ' ',
',': ' '
};
/**
* Defines static variables corresponding to the various formatting possibilities
*/
const Format = {
SUBSCRIPT: 'subscript',
SUPERSCRIPT: 'superscript',
SUPERIMPOSE: 'superimpose',
TEXT: 'text'
};
function formatCharge(charge) {
if (charge === 1) return '+';
if (charge > 1) return `+${charge}`;
if (charge < 0) return String(charge);
return '';
}
/**
* Converts an array of mf elements to an array of formatting information
* @param {object[]} lines of the parse method
*/
function toDisplay(lines) {
let results = [];
let result = {};
for (let line of lines) {
switch (line.kind) {
case Kind.MULTIPLIER:
if (line.value !== 1) {
result = {
kind: Format.SUBSCRIPT,
value: String(line.value)
};
results.push(result);
}
break;
case Kind.MULTIPLIER_RANGE:
result = {
kind: Format.SUBSCRIPT,
value: `${String(line.value.from)}-${line.value.to}`
};
results.push(result);
break;
case Kind.CHARGE:
if (result.kind === Format.SUBSCRIPT) {
result.kind = Format.SUPERIMPOSE;
result.over = formatCharge(line.value);
result.under = result.value;
result.value = undefined;
} else {
result = {
kind: Format.SUPERSCRIPT,
value: formatCharge(line.value)
};
results.push(result);
}
break;
case Kind.ISOTOPE:
result = {
kind: Format.SUPERSCRIPT,
value: line.value.isotope
};
results.push(result);
result = {
kind: Format.TEXT,
value: line.value.atom
};
results.push(result);
break;
case Kind.ISOTOPE_RATIO:
if (result.kind === Format.TEXT) {
result.value += line.value.atom;
} else {
result = {
kind: Format.TEXT,
value: line.value.atom
};
results.push(result);
}
result = {
kind: Format.SUPERSCRIPT,
value: `{${line.value.ratio.join(',')}}`
};
results.push(result);
break;
case Kind.SALT:
if (result.kind === Format.TEXT) {
result.value += ' • ';
} else {
result = {
kind: Format.TEXT,
value: ' • '
};
results.push(result);
}
break;
default:
if (result.kind === Format.TEXT) {
result.value += line.value;
} else {
result = {
kind: Format.TEXT,
value: line.value
};
results.push(result);
}
}
}
return results;
}
const Style$1 = {
SUPERIMPOSE: 'flex-direction: column;display: inline-flex;justify-content: center;text-align: left;vertical-align: middle;',
SUPERIMPOSE_SUP_SUB: 'line-height: 1; font-size: 70%'
};
function toHtml(lines) {
let html = [];
for (let line of lines) {
switch (line.kind) {
case Format.SUBSCRIPT:
html.push(`${line.value}`);
break;
case Format.SUPERSCRIPT:
html.push(`${line.value}`);
break;
case Format.SUPERIMPOSE:
html.push(``);
html.push(`${line.over}`);
html.push(`${line.under}`);
html.push('');
break;
default:
html.push(line.value);
}
}
return html.join('');
}
const ELECTRON_MASS$1 = 5.4857990907e-4;
const elementsAndIsotopes = [{
number: 1,
isotopes: [{
nominal: 1,
mass: 1.00782503223,
abundance: 0.999885
}, {
nominal: 2,
mass: 2.01410177812,
abundance: 0.000115
}, {
nominal: 3,
mass: 3.0160492779
}, {
nominal: 4,
mass: 4.02643
}, {
nominal: 5,
mass: 5.035311
}, {
nominal: 6,
mass: 6.04496
}, {
nominal: 7,
mass: 7.0527
}],
symbol: 'H',
mass: 1.0079407540557772,
name: 'Hydrogen',
monoisotopicMass: 1.00782503223
}, {
number: 2,
isotopes: [{
nominal: 3,
mass: 3.0160293201,
abundance: 0.00000134
}, {
nominal: 4,
mass: 4.00260325413,
abundance: 0.99999866
}, {
nominal: 5,
mass: 5.012057
}, {
nominal: 6,
mass: 6.018885891
}, {
nominal: 7,
mass: 7.0279907
}, {
nominal: 8,
mass: 8.03393439
}, {
nominal: 9,
mass: 9.043946
}, {
nominal: 10,
mass: 10.05279
}],
symbol: 'He',
mass: 4.002601932120929,
name: 'Helium',
monoisotopicMass: 4.00260325413
}, {
number: 3,
isotopes: [{
nominal: 3,
mass: 3.0308
}, {
nominal: 4,
mass: 4.02719
}, {
nominal: 5,
mass: 5.012538
}, {
nominal: 6,
mass: 6.0151228874,
abundance: 0.0759
}, {
nominal: 7,
mass: 7.0160034366,
abundance: 0.9241
}, {
nominal: 8,
mass: 8.022486246
}, {
nominal: 9,
mass: 9.02679019
}, {
nominal: 10,
mass: 10.035483
}, {
nominal: 11,
mass: 11.04372358
}, {
nominal: 12,
mass: 12.052517
}, {
nominal: 13,
mass: 13.06263
}],
symbol: 'Li',
mass: 6.94003660291572,
name: 'Lithium',
monoisotopicMass: 7.0160034366
}, {
number: 4,
isotopes: [{
nominal: 5,
mass: 5.0399
}, {
nominal: 6,
mass: 6.0197264
}, {
nominal: 7,
mass: 7.016928717
}, {
nominal: 8,
mass: 8.005305102
}, {
nominal: 9,
mass: 9.012183065,
abundance: 1
}, {
nominal: 10,
mass: 10.013534695
}, {
nominal: 11,
mass: 11.02166108
}, {
nominal: 12,
mass: 12.0269221
}, {
nominal: 13,
mass: 13.036135
}, {
nominal: 14,
mass: 14.04289
}, {
nominal: 15,
mass: 15.05342
}, {
nominal: 16,
mass: 16.06167
}],
symbol: 'Be',
mass: 9.012183065,
name: 'Beryllium',
monoisotopicMass: 9.012183065
}, {
number: 5,
isotopes: [{
nominal: 6,
mass: 6.0508
}, {
nominal: 7,
mass: 7.029712
}, {
nominal: 8,
mass: 8.0246073
}, {
nominal: 9,
mass: 9.01332965
}, {
nominal: 10,
mass: 10.01293695,
abundance: 0.199
}, {
nominal: 11,
mass: 11.00930536,
abundance: 0.801
}, {
nominal: 12,
mass: 12.0143527
}, {
nominal: 13,
mass: 13.0177802
}, {
nominal: 14,
mass: 14.025404
}, {
nominal: 15,
mass: 15.031088
}, {
nominal: 16,
mass: 16.039842
}, {
nominal: 17,
mass: 17.04699
}, {
nominal: 18,
mass: 18.05566
}, {
nominal: 19,
mass: 19.0631
}, {
nominal: 20,
mass: 20.07207
}, {
nominal: 21,
mass: 21.08129
}],
symbol: 'B',
mass: 10.811028046410001,
name: 'Boron',
monoisotopicMass: 11.00930536
}, {
number: 6,
isotopes: [{
nominal: 8,
mass: 8.037643
}, {
nominal: 9,
mass: 9.0310372
}, {
nominal: 10,
mass: 10.01685331
}, {
nominal: 11,
mass: 11.0114336
}, {
nominal: 12,
mass: 12,
abundance: 0.9893
}, {
nominal: 13,
mass: 13.00335483507,
abundance: 0.0107
}, {
nominal: 14,
mass: 14.0032419884
}, {
nominal: 15,
mass: 15.01059926
}, {
nominal: 16,
mass: 16.0147013
}, {
nominal: 17,
mass: 17.022577
}, {
nominal: 18,
mass: 18.026751
}, {
nominal: 19,
mass: 19.0348
}, {
nominal: 20,
mass: 20.04032
}, {
nominal: 21,
mass: 21.049
}, {
nominal: 22,
mass: 22.05753
}, {
nominal: 23,
mass: 23.0689
}],
symbol: 'C',
mass: 12.010735896735248,
name: 'Carbon',
monoisotopicMass: 12
}, {
number: 7,
isotopes: [{
nominal: 10,
mass: 10.04165
}, {
nominal: 11,
mass: 11.026091
}, {
nominal: 12,
mass: 12.0186132
}, {
nominal: 13,
mass: 13.00573861
}, {
nominal: 14,
mass: 14.00307400443,
abundance: 0.99636
}, {
nominal: 15,
mass: 15.00010889888,
abundance: 0.00364
}, {
nominal: 16,
mass: 16.0061019
}, {
nominal: 17,
mass: 17.008449
}, {
nominal: 18,
mass: 18.014078
}, {
nominal: 19,
mass: 19.017022
}, {
nominal: 20,
mass: 20.023366
}, {
nominal: 21,
mass: 21.02711
}, {
nominal: 22,
mass: 22.03439
}, {
nominal: 23,
mass: 23.04114
}, {
nominal: 24,
mass: 24.05039
}, {
nominal: 25,
mass: 25.0601
}],
symbol: 'N',
mass: 14.006703211445798,
name: 'Nitrogen',
monoisotopicMass: 14.00307400443
}, {
number: 8,
isotopes: [{
nominal: 12,
mass: 12.034262
}, {
nominal: 13,
mass: 13.024815
}, {
nominal: 14,
mass: 14.00859636
}, {
nominal: 15,
mass: 15.00306562
}, {
nominal: 16,
mass: 15.99491461957,
abundance: 0.99757
}, {
nominal: 17,
mass: 16.9991317565,
abundance: 0.00038
}, {
nominal: 18,
mass: 17.99915961286,
abundance: 0.00205
}, {
nominal: 19,
mass: 19.003578
}, {
nominal: 20,
mass: 20.00407535
}, {
nominal: 21,
mass: 21.008655
}, {
nominal: 22,
mass: 22.009966
}, {
nominal: 23,
mass: 23.015696
}, {
nominal: 24,
mass: 24.01986
}, {
nominal: 25,
mass: 25.02936
}, {
nominal: 26,
mass: 26.03729
}, {
nominal: 27,
mass: 27.04772
}, {
nominal: 28,
mass: 28.05591
}],
symbol: 'O',
mass: 15.999404924318277,
name: 'Oxygen',
monoisotopicMass: 15.99491461957
}, {
number: 9,
isotopes: [{
nominal: 14,
mass: 14.034315
}, {
nominal: 15,
mass: 15.018043
}, {
nominal: 16,
mass: 16.0114657
}, {
nominal: 17,
mass: 17.00209524
}, {
nominal: 18,
mass: 18.00093733
}, {
nominal: 19,
mass: 18.99840316273,
abundance: 1
}, {
nominal: 20,
mass: 19.999981252
}, {
nominal: 21,
mass: 20.9999489
}, {
nominal: 22,
mass: 22.002999
}, {
nominal: 23,
mass: 23.003557
}, {
nominal: 24,
mass: 24.008115
}, {
nominal: 25,
mass: 25.012199
}, {
nominal: 26,
mass: 26.020038
}, {
nominal: 27,
mass: 27.02644
}, {
nominal: 28,
mass: 28.03534
}, {
nominal: 29,
mass: 29.04254
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nominal: 247,
mass: 247.07209
}, {
nominal: 248,
mass: 248.07575
}, {
nominal: 249,
mass: 249.07848
}],
symbol: 'Am',
name: 'Americium',
mass: null
}, {
number: 96,
isotopes: [{
nominal: 232,
mass: 232.04982
}, {
nominal: 233,
mass: 233.05077
}, {
nominal: 234,
mass: 234.05016
}, {
nominal: 235,
mass: 235.05154
}, {
nominal: 236,
mass: 236.051374
}, {
nominal: 237,
mass: 237.052869
}, {
nominal: 238,
mass: 238.053081
}, {
nominal: 239,
mass: 239.05491
}, {
nominal: 240,
mass: 240.0555297
}, {
nominal: 241,
mass: 241.0576532
}, {
nominal: 242,
mass: 242.058836
}, {
nominal: 243,
mass: 243.0613893
}, {
nominal: 244,
mass: 244.0627528
}, {
nominal: 245,
mass: 245.0654915
}, {
nominal: 246,
mass: 246.0672238
}, {
nominal: 247,
mass: 247.0703541
}, {
nominal: 248,
mass: 248.0723499
}, {
nominal: 249,
mass: 249.0759548
}, {
nominal: 250,
mass: 250.078358
}, {
nominal: 251,
mass: 251.082286
}, {
nominal: 252,
mass: 252.08487
}],
symbol: 'Cm',
name: 'Curium',
mass: null
}, {
number: 97,
isotopes: [{
nominal: 234,
mass: 234.05727
}, {
nominal: 235,
mass: 235.05658
}, {
nominal: 236,
mass: 236.05748
}, {
nominal: 237,
mass: 237.0571
}, {
nominal: 238,
mass: 238.0582
}, {
nominal: 239,
mass: 239.05824
}, {
nominal: 240,
mass: 240.05976
}, {
nominal: 241,
mass: 241.06016
}, {
nominal: 242,
mass: 242.06198
}, {
nominal: 243,
mass: 243.0630078
}, {
nominal: 244,
mass: 244.065181
}, {
nominal: 245,
mass: 245.0663618
}, {
nominal: 246,
mass: 246.068673
}, {
nominal: 247,
mass: 247.0703073
}, {
nominal: 248,
mass: 248.073088
}, {
nominal: 249,
mass: 249.0749877
}, {
nominal: 250,
mass: 250.0783167
}, {
nominal: 251,
mass: 251.080762
}, {
nominal: 252,
mass: 252.08431
}, {
nominal: 253,
mass: 253.08688
}, {
nominal: 254,
mass: 254.0906
}],
symbol: 'Bk',
name: 'Berkelium',
mass: null
}, {
number: 98,
isotopes: [{
nominal: 237,
mass: 237.062198
}, {
nominal: 238,
mass: 238.06149
}, {
nominal: 239,
mass: 239.06253
}, {
nominal: 240,
mass: 240.062256
}, {
nominal: 241,
mass: 241.06369
}, {
nominal: 242,
mass: 242.063754
}, {
nominal: 243,
mass: 243.06548
}, {
nominal: 244,
mass: 244.0660008
}, {
nominal: 245,
mass: 245.0680487
}, {
nominal: 246,
mass: 246.0688055
}, {
nominal: 247,
mass: 247.070965
}, {
nominal: 248,
mass: 248.0721851
}, {
nominal: 249,
mass: 249.0748539
}, {
nominal: 250,
mass: 250.0764062
}, {
nominal: 251,
mass: 251.0795886
}, {
nominal: 252,
mass: 252.0816272
}, {
nominal: 253,
mass: 253.0851345
}, {
nominal: 254,
mass: 254.087324
}, {
nominal: 255,
mass: 255.09105
}, {
nominal: 256,
mass: 256.09344
}],
symbol: 'Cf',
name: 'Californium',
mass: null
}, {
number: 99,
isotopes: [{
nominal: 239,
mass: 239.06823
}, {
nominal: 240,
mass: 240.06892
}, {
nominal: 241,
mass: 241.06856
}, {
nominal: 242,
mass: 242.06957
}, {
nominal: 243,
mass: 243.06951
}, {
nominal: 244,
mass: 244.07088
}, {
nominal: 245,
mass: 245.07125
}, {
nominal: 246,
mass: 246.0729
}, {
nominal: 247,
mass: 247.073622
}, {
nominal: 248,
mass: 248.075471
}, {
nominal: 249,
mass: 249.076411
}, {
nominal: 250,
mass: 250.07861
}, {
nominal: 251,
mass: 251.0799936
}, {
nominal: 252,
mass: 252.08298
}, {
nominal: 253,
mass: 253.0848257
}, {
nominal: 254,
mass: 254.0880222
}, {
nominal: 255,
mass: 255.090275
}, {
nominal: 256,
mass: 256.0936
}, {
nominal: 257,
mass: 257.09598
}, {
nominal: 258,
mass: 258.09952
}],
symbol: 'Es',
name: 'Einsteinium',
mass: null
}, {
number: 100,
isotopes: [{
nominal: 241,
mass: 241.07421
}, {
nominal: 242,
mass: 242.07343
}, {
nominal: 243,
mass: 243.07446
}, {
nominal: 244,
mass: 244.07404
}, {
nominal: 245,
mass: 245.07535
}, {
nominal: 246,
mass: 246.07535
}, {
nominal: 247,
mass: 247.07694
}, {
nominal: 248,
mass: 248.0771865
}, {
nominal: 249,
mass: 249.0789275
}, {
nominal: 250,
mass: 250.079521
}, {
nominal: 251,
mass: 251.08154
}, {
nominal: 252,
mass: 252.0824671
}, {
nominal: 253,
mass: 253.0851846
}, {
nominal: 254,
mass: 254.0868544
}, {
nominal: 255,
mass: 255.089964
}, {
nominal: 256,
mass: 256.0917745
}, {
nominal: 257,
mass: 257.0951061
}, {
nominal: 258,
mass: 258.09708
}, {
nominal: 259,
mass: 259.1006
}, {
nominal: 260,
mass: 260.10281
}],
symbol: 'Fm',
name: 'Fermium',
mass: null
}, {
number: 101,
isotopes: [{
nominal: 245,
mass: 245.08081
}, {
nominal: 246,
mass: 246.08171
}, {
nominal: 247,
mass: 247.08152
}, {
nominal: 248,
mass: 248.08282
}, {
nominal: 249,
mass: 249.08291
}, {
nominal: 250,
mass: 250.08441
}, {
nominal: 251,
mass: 251.084774
}, {
nominal: 252,
mass: 252.08643
}, {
nominal: 253,
mass: 253.087144
}, {
nominal: 254,
mass: 254.08959
}, {
nominal: 255,
mass: 255.0910841
}, {
nominal: 256,
mass: 256.09389
}, {
nominal: 257,
mass: 257.0955424
}, {
nominal: 258,
mass: 258.0984315
}, {
nominal: 259,
mass: 259.10051
}, {
nominal: 260,
mass: 260.10365
}, {
nominal: 261,
mass: 261.10583
}, {
nominal: 262,
mass: 262.1091
}],
symbol: 'Md',
name: 'Mendelevium',
mass: null
}, {
number: 102,
isotopes: [{
nominal: 248,
mass: 248.08655
}, {
nominal: 249,
mass: 249.0878
}, {
nominal: 250,
mass: 250.08756
}, {
nominal: 251,
mass: 251.08894
}, {
nominal: 252,
mass: 252.088967
}, {
nominal: 253,
mass: 253.0905641
}, {
nominal: 254,
mass: 254.090956
}, {
nominal: 255,
mass: 255.093191
}, {
nominal: 256,
mass: 256.0942829
}, {
nominal: 257,
mass: 257.0968878
}, {
nominal: 258,
mass: 258.09821
}, {
nominal: 259,
mass: 259.10103
}, {
nominal: 260,
mass: 260.10264
}, {
nominal: 261,
mass: 261.1057
}, {
nominal: 262,
mass: 262.10746
}, {
nominal: 263,
mass: 263.11071
}, {
nominal: 264,
mass: 264.11273
}],
symbol: 'No',
name: 'Nobelium',
mass: null
}, {
number: 103,
isotopes: [{
nominal: 251,
mass: 251.09418
}, {
nominal: 252,
mass: 252.09526
}, {
nominal: 253,
mass: 253.09509
}, {
nominal: 254,
mass: 254.09648
}, {
nominal: 255,
mass: 255.096562
}, {
nominal: 256,
mass: 256.098494
}, {
nominal: 257,
mass: 257.099418
}, {
nominal: 258,
mass: 258.10176
}, {
nominal: 259,
mass: 259.102902
}, {
nominal: 260,
mass: 260.1055
}, {
nominal: 261,
mass: 261.10688
}, {
nominal: 262,
mass: 262.10961
}, {
nominal: 263,
mass: 263.11136
}, {
nominal: 264,
mass: 264.1142
}, {
nominal: 265,
mass: 265.11619
}, {
nominal: 266,
mass: 266.11983
}],
symbol: 'Lr',
name: 'Lawrencium',
mass: null
}, {
number: 104,
isotopes: [{
nominal: 253,
mass: 253.10044
}, {
nominal: 254,
mass: 254.10005
}, {
nominal: 255,
mass: 255.10127
}, {
nominal: 256,
mass: 256.101152
}, {
nominal: 257,
mass: 257.102918
}, {
nominal: 258,
mass: 258.103428
}, {
nominal: 259,
mass: 259.105596
}, {
nominal: 260,
mass: 260.10644
}, {
nominal: 261,
mass: 261.108773
}, {
nominal: 262,
mass: 262.10992
}, {
nominal: 263,
mass: 263.11249
}, {
nominal: 264,
mass: 264.11388
}, {
nominal: 265,
mass: 265.11668
}, {
nominal: 266,
mass: 266.11817
}, {
nominal: 267,
mass: 267.12179
}, {
nominal: 268,
mass: 268.12397
}],
symbol: 'Rf',
name: 'Rutherfordium',
mass: null
}, {
number: 105,
isotopes: [{
nominal: 255,
mass: 255.10707
}, {
nominal: 256,
mass: 256.10789
}, {
nominal: 257,
mass: 257.10758
}, {
nominal: 258,
mass: 258.10928
}, {
nominal: 259,
mass: 259.109492
}, {
nominal: 260,
mass: 260.1113
}, {
nominal: 261,
mass: 261.11192
}, {
nominal: 262,
mass: 262.11407
}, {
nominal: 263,
mass: 263.11499
}, {
nominal: 264,
mass: 264.11741
}, {
nominal: 265,
mass: 265.11861
}, {
nominal: 266,
mass: 266.12103
}, {
nominal: 267,
mass: 267.12247
}, {
nominal: 268,
mass: 268.12567
}, {
nominal: 269,
mass: 269.12791
}, {
nominal: 270,
mass: 270.13136
}],
symbol: 'Db',
name: 'Dubnium',
mass: null
}, {
number: 106,
isotopes: [{
nominal: 258,
mass: 258.11298
}, {
nominal: 259,
mass: 259.1144
}, {
nominal: 260,
mass: 260.114384
}, {
nominal: 261,
mass: 261.115949
}, {
nominal: 262,
mass: 262.116337
}, {
nominal: 263,
mass: 263.11829
}, {
nominal: 264,
mass: 264.11893
}, {
nominal: 265,
mass: 265.12109
}, {
nominal: 266,
mass: 266.12198
}, {
nominal: 267,
mass: 267.12436
}, {
nominal: 268,
mass: 268.12539
}, {
nominal: 269,
mass: 269.12863
}, {
nominal: 270,
mass: 270.13043
}, {
nominal: 271,
mass: 271.13393
}, {
nominal: 272,
mass: 272.13589
}, {
nominal: 273,
mass: 273.13958
}],
symbol: 'Sg',
name: 'Seaborgium',
mass: null
}, {
number: 107,
isotopes: [{
nominal: 260,
mass: 260.12166
}, {
nominal: 261,
mass: 261.12145
}, {
nominal: 262,
mass: 262.12297
}, {
nominal: 263,
mass: 263.12292
}, {
nominal: 264,
mass: 264.12459
}, {
nominal: 265,
mass: 265.12491
}, {
nominal: 266,
mass: 266.12679
}, {
nominal: 267,
mass: 267.1275
}, {
nominal: 268,
mass: 268.12969
}, {
nominal: 269,
mass: 269.13042
}, {
nominal: 270,
mass: 270.13336
}, {
nominal: 271,
mass: 271.13526
}, {
nominal: 272,
mass: 272.13826
}, {
nominal: 273,
mass: 273.14024
}, {
nominal: 274,
mass: 274.14355
}, {
nominal: 275,
mass: 275.14567
}],
symbol: 'Bh',
name: 'Bohrium',
mass: null
}, {
number: 108,
isotopes: [{
nominal: 263,
mass: 263.12852
}, {
nominal: 264,
mass: 264.128357
}, {
nominal: 265,
mass: 265.129793
}, {
nominal: 266,
mass: 266.130046
}, {
nominal: 267,
mass: 267.13167
}, {
nominal: 268,
mass: 268.13186
}, {
nominal: 269,
mass: 269.13375
}, {
nominal: 270,
mass: 270.13429
}, {
nominal: 271,
mass: 271.13717
}, {
nominal: 272,
mass: 272.1385
}, {
nominal: 273,
mass: 273.14168
}, {
nominal: 274,
mass: 274.1433
}, {
nominal: 275,
mass: 275.14667
}, {
nominal: 276,
mass: 276.14846
}, {
nominal: 277,
mass: 277.1519
}],
symbol: 'Hs',
name: 'Hassium',
mass: null
}, {
number: 109,
isotopes: [{
nominal: 265,
mass: 265.136
}, {
nominal: 266,
mass: 266.13737
}, {
nominal: 267,
mass: 267.13719
}, {
nominal: 268,
mass: 268.13865
}, {
nominal: 269,
mass: 269.13882
}, {
nominal: 270,
mass: 270.14033
}, {
nominal: 271,
mass: 271.14074
}, {
nominal: 272,
mass: 272.14341
}, {
nominal: 273,
mass: 273.1444
}, {
nominal: 274,
mass: 274.14724
}, {
nominal: 275,
mass: 275.14882
}, {
nominal: 276,
mass: 276.15159
}, {
nominal: 277,
mass: 277.15327
}, {
nominal: 278,
mass: 278.15631
}, {
nominal: 279,
mass: 279.15808
}],
symbol: 'Mt',
name: 'Meitnerium',
mass: null
}, {
number: 110,
isotopes: [{
nominal: 267,
mass: 267.14377
}, {
nominal: 268,
mass: 268.14348
}, {
nominal: 269,
mass: 269.144752
}, {
nominal: 270,
mass: 270.144584
}, {
nominal: 271,
mass: 271.14595
}, {
nominal: 272,
mass: 272.14602
}, {
nominal: 273,
mass: 273.14856
}, {
nominal: 274,
mass: 274.14941
}, {
nominal: 275,
mass: 275.15203
}, {
nominal: 276,
mass: 276.15303
}, {
nominal: 277,
mass: 277.15591
}, {
nominal: 278,
mass: 278.15704
}, {
nominal: 279,
mass: 279.1601
}, {
nominal: 280,
mass: 280.16131
}, {
nominal: 281,
mass: 281.16451
}],
symbol: 'Ds',
name: 'Darmstadtium',
mass: null
}, {
number: 111,
isotopes: [{
nominal: 272,
mass: 272.15327
}, {
nominal: 273,
mass: 273.15313
}, {
nominal: 274,
mass: 274.15525
}, {
nominal: 275,
mass: 275.15594
}, {
nominal: 276,
mass: 276.15833
}, {
nominal: 277,
mass: 277.15907
}, {
nominal: 278,
mass: 278.16149
}, {
nominal: 279,
mass: 279.16272
}, {
nominal: 280,
mass: 280.16514
}, {
nominal: 281,
mass: 281.16636
}, {
nominal: 282,
mass: 282.16912
}, {
nominal: 283,
mass: 283.17054
}],
symbol: 'Rg',
name: 'Roentgenium',
mass: null
}, {
number: 112,
isotopes: [{
nominal: 276,
mass: 276.16141
}, {
nominal: 277,
mass: 277.16364
}, {
nominal: 278,
mass: 278.16416
}, {
nominal: 279,
mass: 279.16654
}, {
nominal: 280,
mass: 280.16715
}, {
nominal: 281,
mass: 281.16975
}, {
nominal: 282,
mass: 282.1705
}, {
nominal: 283,
mass: 283.17327
}, {
nominal: 284,
mass: 284.17416
}, {
nominal: 285,
mass: 285.17712
}],
symbol: 'Cn',
name: 'Copernicium',
mass: null
}, {
number: 113,
isotopes: [{
nominal: 278,
mass: 278.17058
}, {
nominal: 279,
mass: 279.17095
}, {
nominal: 280,
mass: 280.17293
}, {
nominal: 281,
mass: 281.17348
}, {
nominal: 282,
mass: 282.17567
}, {
nominal: 283,
mass: 283.17657
}, {
nominal: 284,
mass: 284.17873
}, {
nominal: 285,
mass: 285.17973
}, {
nominal: 286,
mass: 286.18221
}, {
nominal: 287,
mass: 287.18339
}],
symbol: 'Nh',
name: 'Nihonium',
mass: null
}, {
number: 114,
isotopes: [{
nominal: 285,
mass: 285.18364
}, {
nominal: 286,
mass: 286.18423
}, {
nominal: 287,
mass: 287.18678
}, {
nominal: 288,
mass: 288.18757
}, {
nominal: 289,
mass: 289.19042
}],
symbol: 'Fl',
name: 'Flerovium',
mass: null
}, {
number: 115,
isotopes: [{
nominal: 287,
mass: 287.1907
}, {
nominal: 288,
mass: 288.19274
}, {
nominal: 289,
mass: 289.19363
}, {
nominal: 290,
mass: 290.19598
}, {
nominal: 291,
mass: 291.19707
}],
symbol: 'Mc',
name: 'Moscovium',
mass: null
}, {
number: 116,
isotopes: [{
nominal: 289,
mass: 289.19816
}, {
nominal: 290,
mass: 290.19864
}, {
nominal: 291,
mass: 291.20108
}, {
nominal: 292,
mass: 292.20174
}, {
nominal: 293,
mass: 293.20449
}],
symbol: 'Lv',
name: 'Livermorium',
mass: null
}, {
number: 117,
isotopes: [{
nominal: 291,
mass: 291.20553
}, {
nominal: 292,
mass: 292.20746
}, {
nominal: 293,
mass: 293.20824
}, {
nominal: 294,
mass: 294.21046
}],
symbol: 'Ts',
name: 'Teennessine',
mass: null
}, {
number: 118,
isotopes: [{
nominal: 293,
mass: 293.21356
}, {
nominal: 294,
mass: 294.21392
}, {
nominal: 295,
mass: 295.21624
}],
symbol: 'Og',
name: 'Oganesson',
mass: null
}];
const elements$2 = elementsAndIsotopes.map(element => ({
number: element.number,
symbol: element.symbol,
mass: element.mass,
name: element.name,
monoisotopicMass: element.monoisotopicMass
}));
const elementsAndIsotopesObject = {};
elementsAndIsotopes.forEach(element => {
elementsAndIsotopesObject[element.symbol] = element;
});
const elementsAndStableIsotopes = JSON.parse(JSON.stringify(elementsAndIsotopes));
elementsAndStableIsotopes.forEach(element => {
element.isotopes = element.isotopes.filter(i => i.abundance > 0);
});
const elementsAndStableIsotopesObject = {};
elementsAndStableIsotopes.forEach(element => {
elementsAndStableIsotopesObject[element.symbol] = element;
});
const elementsObject = {};
elements$2.forEach(element => {
elementsObject[element.symbol] = element;
});
const stableIsotopesObject = {};
for (const element of elementsAndIsotopes) {
let abundance = 0;
let mostAbundant = 0;
for (const isotope of element.isotopes) {
if (isotope.abundance > abundance) {
abundance = isotope.abundance;
mostAbundant = isotope.nominal;
}
}
for (const isotope of element.isotopes) {
if (isotope.abundance === 0) continue;
const entry = {
name: element.name,
mass: isotope.mass,
symbol: element.symbol
};
if (isotope.nominal === mostAbundant) {
entry.mostAbundant = true;
}
stableIsotopesObject[isotope.nominal + element.symbol] = entry;
}
}
const isotopesObject = {};
Object.keys(elementsAndIsotopesObject).forEach(key => {
let e = elementsAndIsotopesObject[key];
e.isotopes.forEach(i => {
isotopesObject[i.nominal + key] = {
abundance: i.abundance,
mass: i.mass
};
});
});
const unsaturationsObject = {
O: 0,
N: 1,
H: -1,
Na: -1,
K: -1,
Li: -1,
Ca: -2,
C: 2,
F: -1,
Si: 2,
Cl: -1,
Br: -1,
I: -1,
S: 0,
P: 1
};
const elements$1 = Object.keys(elementsObject).sort((a, b) => b.length - a.length);
/**
* Ensure that the mf has been entered with capital letters and not only lowercase
* If there is only lowercase we try to capitalize the mf
* @param {string} mf
*/
function ensureCase(mf) {
for (let i = 0; i < mf.length; i++) {
if (mf.charCodeAt(i) > 64 && mf.charCodeAt(i) < 91) {
return mf;
}
}
let parts = mf.replace(/([a-z]*)([^a-z]*)/g, '$1 $2 ').split(/ +/);
for (let i = 0; i < parts.length; i++) {
if (parts[i].match(/^[a-z]$/)) {
parts[i] = parts[i].toUpperCase();
} else if (parts[i].match(/^[a-z]+$/)) {
let newPart = '';
for (let j = 0; j < parts[i].length; j++) {
let two = parts[i].substr(j, 2);
let one = parts[i].charAt(j).toUpperCase();
if (['c', 'h', 'o', 'n'].includes(two.charAt(0)) && ['h', 'o', 'n'].includes(two.charAt(1))) {
newPart += two.toUpperCase();
j++;
} else {
two = two.charAt(0).toUpperCase() + two.charAt(1);
if (elements$1.includes(two)) {
newPart += two;
j++;
} else if (elements$1.includes(one)) {
newPart += one;
} else {
return mf;
}
}
}
parts[i] = newPart;
}
}
return parts.join('');
}
const groups = [{
"symbol": "Abu",
"name": "2-Aminobutyric acid diradical",
"mf": "C4H7NO",
"ocl": {
"value": "dazHPBPOEgEInVZjcH@",
"coordinates": "!Bb@I~@Ha}_c~H@m]}bGt"
},
"mass": 85.10463700109551,
"monoisotopicMass": 85.05276384961,
"unsaturation": 2,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Acet",
"name": "Acetyl",
"mf": "C2H3O",
"ocl": {
"value": "gCaHDEeIi`@",
"coordinates": "!BbOq~@Ha}"
},
"mass": 43.04469897995611,
"monoisotopicMass": 43.01838971626,
"unsaturation": 1,
"elements": [{
"symbol": "C",
"number": 2
}, {
"symbol": "H",
"number": 3
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Acm",
"name": "Acetamidomethyl",
"mf": "C3H6NO",
"ocl": {
"value": "gGYHDPliJuS@@",
"coordinates": "!BbOrH_Xc|_`BH_P"
},
"mass": 72.08596035030448,
"monoisotopicMass": 72.04493881738,
"unsaturation": 1,
"elements": [{
"symbol": "C",
"number": 3
}, {
"symbol": "H",
"number": 6
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Adao",
"name": "Adamantyloxy",
"mf": "C10H15O",
"ocl": {
"value": "dc\\H`HAYRVeV^dUGZjjjj@@",
"coordinates": "!B]BOXN`EP}CdB\\tbZ@Ijh~hRELdOBBp"
},
"mass": 151.2258752025074,
"monoisotopicMass": 151.11229010302,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 10
}, {
"symbol": "H",
"number": 15
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Aib",
"name": "alpha-Aminoisobutyric acid diradical",
"mf": "C4H7NO",
"ocl": {
"value": "dazHPBPOGgEInfZj@@",
"coordinates": "!Bb@I~@Ha}b@K|uwwWbGt"
},
"mass": 85.10463700109551,
"monoisotopicMass": 85.05276384961,
"unsaturation": 2,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Ala",
"name": "Alanine diradical",
"mf": "C3H5NO",
"kind": "aa",
"oneLetter": "A",
"alternativeOneLetter": "α",
"ocl": {
"value": "gNyDBaxmqR[fZjZ@",
"coordinates": "!BbOr~@H`}bOr~Wxb}"
},
"mass": 71.07801959624871,
"monoisotopicMass": 71.03711378515,
"unsaturation": 2,
"elements": [{
"symbol": "C",
"number": 3
}, {
"symbol": "H",
"number": 5
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Arg",
"name": "Arginine diradical",
"mf": "C6H12N4O",
"kind": "aa",
"oneLetter": "R",
"alternativeOneLetter": "ρ",
"ocl": {
"value": "dkLhPBgSPOEgEInWUijjihr@@",
"coordinates": "!Bb@I~@Ha}_c~H@m]}bGvHHa}b@I~@Ha}"
},
"mass": 156.18592219918227,
"monoisotopicMass": 156.10111102405,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 6
}, {
"symbol": "H",
"number": 12
}, {
"symbol": "N",
"number": 4
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Argp",
"name": "Arginine triradical",
"mf": "C6H11N4O",
"ocl": {
"value": "dglhpHpil@gWDEI[UYZfjji`T@",
"coordinates": "!BbGvHGx@bGvH@ha}bOrH_Wxb@KW_Wx@bGt"
},
"mass": 155.1779814451265,
"monoisotopicMass": 155.09328599182,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 6
}, {
"symbol": "H",
"number": 11
}, {
"symbol": "N",
"number": 4
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Asn",
"name": "Asparagine diradical",
"mf": "C4H6N2O2",
"kind": "aa",
"oneLetter": "N",
"alternativeOneLetter": "η",
"ocl": {
"value": "deeDPBeACqYqR[ezZjZL`@",
"coordinates": "!BbGu~Ox`B_`BH_X`Bb@I~@Ha}"
},
"mass": 114.10280438280381,
"monoisotopicMass": 114.04292744137999,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 6
}, {
"symbol": "N",
"number": 2
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Asnp",
"name": "Asparagine triradical",
"mf": "C4H5N2O2",
"ocl": {
"value": "dmUDpH[E@IEqgqRVvVijjXi@@",
"coordinates": "!Bb@JH_Wxb@JH_Wxb@KW_Wx@bGt"
},
"mass": 113.09486362874803,
"monoisotopicMass": 113.03510240915,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 5
}, {
"symbol": "N",
"number": 2
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Asp",
"name": "Aspartic acid diradical",
"mf": "C4H5NO3",
"kind": "aa",
"oneLetter": "D",
"alternativeOneLetter": "δ",
"ocl": {
"value": "defLPBPYCqYqR[ezZjZL`@",
"coordinates": "!BbGu~Ox`B_`BH_X`Bb@I~@Ha}"
},
"mass": 115.08756534162052,
"monoisotopicMass": 115.02694302429,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 5
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 3
}]
}, {
"symbol": "Aspp",
"name": "Aspartic acid triradical",
"mf": "C4H4NO3",
"ocl": {
"value": "dmVLpFcE@IEqgqRVvVijjXi@@",
"coordinates": "!Bb@JH_Wxb@JH_Wxb@KW_Wx@bGt"
},
"mass": 114.07962458756472,
"monoisotopicMass": 114.01911799206,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 4
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 3
}]
}, {
"symbol": "Asu",
"name": "alpha-Aminosuberic acid diradical",
"mf": "C8H13NO3",
"ocl": {
"value": "dgnLPBP{CqYqR[euVfjjihr@@",
"coordinates": "!BbGu~Ox`B_`BH_Xc|bOrH_X`BbGvHGx@bGt"
},
"mass": 171.19403496100773,
"monoisotopicMass": 171.08954328213002,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 13
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 3
}]
}, {
"symbol": "Asup",
"name": "alpha-Aminosuberic acid triradical",
"mf": "C8H12NO3",
"ocl": {
"value": "do^LpEcG@IMqoqRVuUejZjjibT@",
"coordinates": "!BbOrH_Wxb@JH_Xc|bGvHHa}_c~H@m]}_`BH_P"
},
"mass": 170.18609420695194,
"monoisotopicMass": 170.0817182499,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 12
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 3
}]
}, {
"symbol": "Boc",
"name": "t-Butoxycarbonyl",
"mf": "C5H9O2",
"ocl": {
"value": "daxD`DpEeImjZj@@",
"coordinates": "!B|Ou~_A||Ow}mC}_O@"
},
"mass": 101.12395611881479,
"monoisotopicMass": 101.06025452921,
"unsaturation": 1,
"elements": [{
"symbol": "C",
"number": 5
}, {
"symbol": "H",
"number": 9
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Bom",
"name": "Benzyloxymethyl",
"mf": "C8H9O",
"ocl": {
"value": "deTH`DAYRUYTYj`@@@",
"coordinates": "!B|Gsp__A||Owp_Gy|Gwp_Wy"
},
"mass": 121.15675888470227,
"monoisotopicMass": 121.06533990964,
"unsaturation": 7,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 9
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Brz",
"name": "2-Bromobenzyloxycarbonyl",
"mf": "C8H6BrO2",
"ocl": {
"value": "dcLDPDpEd\\QImYgWYjB@@@",
"coordinates": "!Bb@I~@Hb}b@JH_X`B_c}~@Hb}bGu~Op"
},
"mass": 214.03586932736317,
"monoisotopicMass": 212.95511703252,
"unsaturation": 9,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 6
}, {
"symbol": "Br",
"number": 1
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Bu",
"name": "Butyl",
"mf": "C4H9",
"ocl": {
"value": "gJPH@liJuP@",
"coordinates": "!B@Fp@XpAl@FL"
},
"mass": 57.114410373442986,
"monoisotopicMass": 57.07042529007,
"unsaturation": -1,
"elements": [{
"symbol": "C",
"number": 4
}, {
"symbol": "H",
"number": 9
}]
}, {
"symbol": "Bum",
"name": "t-Butoxymethyl",
"mf": "C5H11O",
"ocl": {
"value": "gNqHDEeIVjj`@",
"coordinates": "!B@FL@[@AcXs|@Xvp@"
},
"mass": 87.14043270260808,
"monoisotopicMass": 87.08098997409999,
"unsaturation": -1,
"elements": [{
"symbol": "C",
"number": 5
}, {
"symbol": "H",
"number": 11
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Bz",
"name": "Benzoyl",
"mf": "C7H5O",
"ocl": {
"value": "didH`DAYR[e^FX@@@@",
"coordinates": "!BbOq~@Ha}b@I~Oxa}bGu~Op"
},
"mass": 105.1142599717439,
"monoisotopicMass": 105.03403978072,
"unsaturation": 9,
"elements": [{
"symbol": "C",
"number": 7
}, {
"symbol": "H",
"number": 5
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Bzl",
"name": "Benzyl",
"mf": "C7H7",
"ocl": {
"value": "daD@`@VTeeVz`@@@",
"coordinates": "!B|Gsp_A|_gp_A}_g|"
},
"mass": 91.13073655553718,
"monoisotopicMass": 91.05477522561,
"unsaturation": 7,
"elements": [{
"symbol": "C",
"number": 7
}, {
"symbol": "H",
"number": 7
}]
}, {
"symbol": "Bn",
"name": "Benzyl",
"mf": "C7H7",
"ocl": {
"value": "daD@`@VTeeVz`@@@",
"coordinates": "!B|Gsp_A|_gp_A}_g|"
},
"mass": 91.13073655553718,
"monoisotopicMass": 91.05477522561,
"unsaturation": 7,
"elements": [{
"symbol": "C",
"number": 7
}, {
"symbol": "H",
"number": 7
}]
}, {
"symbol": "Bzlo",
"name": "Benzyloxy",
"mf": "C7H7O",
"ocl": {
"value": "didH`HAYRUe^Fh@@@@",
"coordinates": "!B|Gwp_OC}|Gq~_A}|Gu~_p"
},
"mass": 107.13014147985547,
"monoisotopicMass": 107.04968984518,
"unsaturation": 7,
"elements": [{
"symbol": "C",
"number": 7
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Cha",
"name": "beta-Cyclohexylalanine diradical",
"mf": "C9H15NO",
"ocl": {
"value": "dknHPBPOEgEInWe]NZjjjcH@",
"coordinates": "!Bb@I~@Ha}_c~H@m]}bGvH@gxbGvH_Wx"
},
"mass": 153.22184251721796,
"monoisotopicMass": 153.11536410745,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 9
}, {
"symbol": "H",
"number": 15
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Chxo",
"name": "Cyclohexyloxy",
"mf": "C6H11O",
"ocl": {
"value": "daDH`HAYRVU[jjj@@",
"coordinates": "!B|Gsp_A|_gp_A}_g|"
},
"mass": 99.15116859934332,
"monoisotopicMass": 99.08098997409999,
"unsaturation": 1,
"elements": [{
"symbol": "C",
"number": 6
}, {
"symbol": "H",
"number": 11
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Cit",
"name": "Citrulline diradical",
"mf": "C6H11N3O2",
"ocl": {
"value": "dkODPBdttOEgEInWUijjihr@@",
"coordinates": "!Bb@I~@Ha}_c~H@m]}bGvHHa}b@I~@Ha}"
},
"mass": 157.170683157999,
"monoisotopicMass": 157.08512660696,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 6
}, {
"symbol": "H",
"number": 11
}, {
"symbol": "N",
"number": 3
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Citp",
"name": "Citrulline triradical",
"mf": "C6H10N3O2",
"ocl": {
"value": "dgoDpHJ\\l@gWDEI[UYZfjji`T@",
"coordinates": "!BbGvHGx@bGvH@ha}bOrH_Wxb@KW_Wx@bGt"
},
"mass": 156.16274240394318,
"monoisotopicMass": 156.07730157473,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 6
}, {
"symbol": "H",
"number": 10
}, {
"symbol": "N",
"number": 3
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Clz",
"name": "2-Chlorobenzyloxycarbonyl",
"mf": "C8H6ClO2",
"ocl": {
"value": "dcLDPDpEdXaImYgWYjB@@@",
"coordinates": "!Bb@I~@Hb}b@JH_X`B_c}~@Hb}bGu~Op"
},
"mass": 169.58527912946118,
"monoisotopicMass": 169.00563211451998,
"unsaturation": 9,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 6
}, {
"symbol": "Cl",
"number": 1
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Cp",
"name": "Cyclopentadienyl",
"mf": "C5H5",
"ocl": {
"value": "gFpH@liLimRp@",
"coordinates": "!B\\OtPThyEGl@fP"
},
"mass": 65.09338325395512,
"monoisotopicMass": 65.03912516115,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 5
}, {
"symbol": "H",
"number": 5
}]
}, {
"symbol": "Cys",
"name": "Cysteine diradical",
"mf": "C3H5NOS",
"kind": "aa",
"oneLetter": "C",
"alternativeOneLetter": "ς",
"ocl": {
"value": "dazHpBPOEgG`aInVZjcH@",
"coordinates": "!Bb@I~@Ha}_c~H@m]}bGt"
},
"mass": 103.14280700237578,
"monoisotopicMass": 103.00918495955,
"unsaturation": 2,
"elements": [{
"symbol": "C",
"number": 3
}, {
"symbol": "H",
"number": 5
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}, {
"symbol": "S",
"number": 1
}]
}, {
"symbol": "Cysp",
"name": "Cysteine triradical",
"mf": "C3H4NOS",
"ocl": {
"value": "diFHHBD@f@agGoEIVVjjfLP@",
"coordinates": "!BbGvHHa}_c~HM]}_`BH_P"
},
"mass": 102.13486624831998,
"monoisotopicMass": 102.00135992732,
"unsaturation": 3,
"elements": [{
"symbol": "C",
"number": 3
}, {
"symbol": "H",
"number": 4
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}, {
"symbol": "S",
"number": 1
}]
}, {
"symbol": "D",
"name": "Deuterium",
"mf": "[2H]",
"ocl": {
"value": "eFAAYhBLCEH@",
"coordinates": "!B@BL"
},
"mass": 2.01410177812,
"monoisotopicMass": 2.01410177812,
"unsaturation": -1,
"elements": [{
"symbol": "H",
"number": 1,
"isotope": 2
}]
}, {
"symbol": "Dde",
"name": "Dde",
"mf": "C10H13O2",
"ocl": {
"value": "dklD`FDEgHhihicIVZfZj@@",
"coordinates": "!Bb@I~@Ha}upJH@m]}_`BH_Wx@b@I}bOrH"
},
"mass": 165.20939861871415,
"monoisotopicMass": 165.09155465812998,
"unsaturation": 7,
"elements": [{
"symbol": "C",
"number": 10
}, {
"symbol": "H",
"number": 13
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Dnp",
"name": "2,4-Dinitrophenyl",
"mf": "C6H3N2O4",
"ocl": {
"value": "dkmB`bWatpVRd^VS{HhheEUFfBAbX@@",
"coordinates": "!B_c~H_]]}b@I~Owx_`BH_]]}_c~H_]]}"
},
"mass": 167.09926376274353,
"monoisotopicMass": 167.00928158383,
"unsaturation": 11,
"elements": [{
"symbol": "C",
"number": 6
}, {
"symbol": "H",
"number": 3
}, {
"symbol": "N",
"number": 2
}, {
"symbol": "O",
"number": 4
}]
}, {
"symbol": "Et",
"name": "Ethyl",
"mf": "C2H5",
"ocl": {
"value": "eMBAYRZ@",
"coordinates": "!B@Fp@Xp"
},
"mass": 29.061175563749384,
"monoisotopicMass": 29.03912516115,
"unsaturation": -1,
"elements": [{
"symbol": "C",
"number": 2
}, {
"symbol": "H",
"number": 5
}]
}, {
"symbol": "Fmoc",
"name": "Fluorenylmethoxycarbonyl",
"mf": "C15H11O2",
"ocl": {
"value": "fde@b@DX@liMkLrjxeVCzLuT@@@P@@@",
"coordinates": "!BbOq~@Ha}bOrH_]ARcm}Tv~i`pAeKv|@fpB[j[~iozfAKvp"
},
"mass": 223.24719659427882,
"monoisotopicMass": 223.07590459367,
"unsaturation": 19,
"elements": [{
"symbol": "C",
"number": 15
}, {
"symbol": "H",
"number": 11
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "For",
"name": "Formyl",
"mf": "CHO",
"ocl": {
"value": "eMJDVTfP@",
"coordinates": "!B@Fp@Xp"
},
"mass": 29.018081575109303,
"monoisotopicMass": 29.0027396518,
"unsaturation": 1,
"elements": [{
"symbol": "C",
"number": 1
}, {
"symbol": "H",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Gln",
"name": "Glutamine diradical",
"mf": "C5H8N2O2",
"kind": "aa",
"oneLetter": "Q",
"alternativeOneLetter": "ξ",
"ocl": {
"value": "dmUDPBUICqYqR[evfjihr@@",
"coordinates": "!Bb@I~@Ha}_c~H@m]}bGvHGx@bGt"
},
"mass": 128.12942178765059,
"monoisotopicMass": 128.05857750584,
"unsaturation": 4,
"elements": [{
"symbol": "C",
"number": 5
}, {
"symbol": "H",
"number": 8
}, {
"symbol": "N",
"number": 2
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Glnp",
"name": "Glutamine triradical",
"mf": "C5H7N2O2",
"ocl": {
"value": "dcuDpH{MAYeqWqRVuejZjiad@",
"coordinates": "!BbGvHGx@bGvH@ha}_c~HM]}_`BH_P"
},
"mass": 127.12148103359483,
"monoisotopicMass": 127.05075247361,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 5
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "N",
"number": 2
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Glp",
"name": "Pyroglutamine",
"mf": "C5H5NO2",
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}, {
"symbol": "N",
"number": 5
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Qba",
"name": "Qbase 10G diradical (base)",
"mf": "C12H15N5O3",
"kind": "Nucleotide",
"oneLetter": "∴",
"ocl": {
"value": "fbmi`@D\\EHpHyrJIQQJMJIPtyIPTmSMMUMUP@@",
"coordinates": "!BRpQ_f^i`RpQKAEARzfA_f_pHtP@H_Pc|BGuPThxUCl{RtBYTd|"
},
"mass": 277.27967290184347,
"monoisotopicMass": 277.11748936431,
"unsaturation": 14,
"elements": [{
"symbol": "C",
"number": 12
}, {
"symbol": "H",
"number": 15
}, {
"symbol": "N",
"number": 5
}, {
"symbol": "O",
"number": 3
}]
}, {
"symbol": "Dgc",
"name": "N2,7-dimethylguanosine cap (cap DMG) diradical 279553N",
"mf": "C12H18N5O11P2",
"kind": "Nucleotide",
"oneLetter": "®",
"ocl": {
"value": "e`TZMBHIG@aihJNEHdlemck`OFspz|OgDJ\\bTTTvTRbTbRvbtfKGG`UPuUUUUJtuTmUTPaLHPfH@@",
"coordinates": "!BvuPfpDnDtEK_t_rHtXBH_TwPbOr_IorHbGtgD}F@RxS|uxc|_]^OTh}RIlBH_]F@IqOQ`@A~_c|bH}RbGt"
},
"mass": 470.24625855539705,
"monoisotopicMass": 470.04780541440005,
"unsaturation": 13,
"elements": [{
"symbol": "C",
"number": 12
}, {
"symbol": "H",
"number": 18
}, {
"symbol": "N",
"number": 5
}, {
"symbol": "O",
"number": 11
}, {
"symbol": "P",
"number": 2
}]
}, {
"symbol": "Dpa",
"name": "5′-(3′-dephosphoacetyl-CoA) diradical 4155N",
"mf": "C23H35N7O16P3S",
"kind": "Nucleotide",
"oneLetter": "♣",
"ocl": {
"value": "elz~@jDCHlemnSTLBAEKBjfckgbV]XpEfCpB|IoCtHZy{lbdvbbfrbTRdRNRdnTbefRTrRTdTRrFVfjjjj`V`bZjjfjZjZ`bbLSaRP@",
"coordinates": "!BvtmKaMmKUMlfgto[tDw_cosWt]~H@dvObGv_F_sWbOpgKMG_R}m}bHa}HbOSX}M_cQw}G_OwzH_[wW_c~H_Wx@G{|bM]}bGvHGxbGu~Oxa}bOq~Oxa}_c~H_WxuwvH_P"
},
"mass": 790.5483266874629,
"monoisotopicMass": 790.1073852418399,
"unsaturation": 21,
"elements": [{
"symbol": "C",
"number": 23
}, {
"symbol": "H",
"number": 35
}, {
"symbol": "N",
"number": 7
}, {
"symbol": "O",
"number": 16
}, {
"symbol": "P",
"number": 3
}, {
"symbol": "S",
"number": 1
}]
}, {
"symbol": "Dpm",
"name": "5′-(3′-dephosphomalonyl-CoA) diradical 4255N",
"mf": "C24H35N7O18P3S",
"kind": "Nucleotide",
"oneLetter": "♥",
"ocl": {
"value": "efq~DjDCHlemnSTLBAEKBjfckgbV]XrzpEfCpB|IoCtHZy{lbdvbbfrbTRdRNRdnTbefRTrRTrdbbVPrtuUUUTBtDSUUTuSUSSTDTQb\\JR@@",
"coordinates": "!BIlB_Ib[@pAe`zni`FALSF@A~FBq~OrpXbGveX@A~_c~OTa`lzf@_ha}_]_Q`MF@bOpXKA`loXbH__rHb@JHoX`B@m]}uwx@bGu~Ox`BbKvH@ha}_c~H@hb}b@JH_Xc|_`BH_X`B_`BHoP"
},
"mass": 834.5578724328346,
"monoisotopicMass": 834.0972144809799,
"unsaturation": 23,
"elements": [{
"symbol": "C",
"number": 24
}, {
"symbol": "H",
"number": 35
}, {
"symbol": "N",
"number": 7
}, {
"symbol": "O",
"number": 18
}, {
"symbol": "P",
"number": 3
}, {
"symbol": "S",
"number": 1
}]
}, {
"symbol": "Dsc",
"name": "5′-(3′-dephosphosuccinyl-CoA) radical 4355N",
"mf": "C25H37N7O18P3S",
"kind": "Nucleotide",
"oneLetter": "♦",
"ocl": {
"value": "eny~DjDCHlemnSTLBAEKBjfckgbV]XzvpOFCpB|IoCtHZy{lbdvbbfrbTRdRNRdnTbefRTrRTrTdTRrFVfjjjj`V`bZjjfjZjZfhHhcDxTd@@",
"coordinates": "!B[~kjXFjiV[Ry|fcm}MtGwWctvH_]Q_c}KaGwWbGvN`H}MgrX@_gx@h`gKB\\lbGvOSX}M@m^H@gwWbGvH@ha}_Xc|bGxb@I~@Ha}b@JH_X`B_`BH_X`BbGvH@ha}_c~H@ha}b@I~@Ha}"
},
"mass": 848.5844898376815,
"monoisotopicMass": 848.11286454544,
"unsaturation": 23,
"elements": [{
"symbol": "C",
"number": 25
}, {
"symbol": "H",
"number": 37
}, {
"symbol": "N",
"number": 7
}, {
"symbol": "O",
"number": 18
}, {
"symbol": "P",
"number": 3
}, {
"symbol": "S",
"number": 1
}]
}, {
"symbol": "Dpc",
"name": "5′-(3′-dephospho-CoA) radical 455N",
"mf": "C21H32N7O13P2S",
"kind": "Nucleotide",
"oneLetter": "♠",
"ocl": {
"value": "ek_^KBDIG@nabYXJNEHdliemh\\QPEfspZ|CPcKmnrIQQSYQJIRIGIRWJQRsIJYIccpJkjjjjjAZBIjjjZijjBDIaBDq@@",
"coordinates": "!B[zW[UI|YchAMc{vHcuJH@m~NbGuKvwvHb@JNwx}Rgqe}bHa}@h`gDr\\Sb@JOTh}R@m]~@@A~b@I~@H`B_X`_hb}_`CW@h`B_`BH@gx@upJH@gx@b@I~@@"
},
"mass": 684.5310558604504,
"monoisotopicMass": 684.1254042880199,
"unsaturation": 19,
"elements": [{
"symbol": "C",
"number": 21
}, {
"symbol": "H",
"number": 32
}, {
"symbol": "N",
"number": 7
}, {
"symbol": "O",
"number": 13
}, {
"symbol": "P",
"number": 2
}, {
"symbol": "S",
"number": 1
}]
}, {
"symbol": "Dpe",
"name": "5′-diphosphate end 552N",
"mf": "O3P",
"kind": "Nucleotide",
"oneLetter": "ϒ",
"ocl": {
"value": "gJQdebGF^Dx|duK@@",
"coordinates": "!BbOq~@GxbGt"
},
"mass": 78.97197677137483,
"monoisotopicMass": 78.95850585713,
"unsaturation": 1,
"elements": [{
"symbol": "O",
"number": 3
}, {
"symbol": "P",
"number": 1
}]
}, {
"symbol": "Mgc",
"name": "7-methylguanosine cap (cap 0) diradical 79553N",
"mf": "C11H16N5O11P2",
"kind": "Nucleotide",
"oneLetter": "©",
"ocl": {
"value": "eohZMBHIG@aihJNEHdlemck`OFspz|GgDJ\\bTTTvTRbTbRvbtcXx|BjFjjjjiVfjejjHPfDHSD@@",
"coordinates": "!BvuPfpDnDtEK_tPJHtXBH_TwPb@J_I`JHbGtgD}F@RxPBux`B_]^OTh}RIlBH_]F@IqOQ`@A~_c|BbHa}"
},
"mass": 456.2196411505502,
"monoisotopicMass": 456.03215534994,
"unsaturation": 13,
"elements": [{
"symbol": "C",
"number": 11
}, {
"symbol": "H",
"number": 16
}, {
"symbol": "N",
"number": 5
}, {
"symbol": "O",
"number": 11
}, {
"symbol": "P",
"number": 2
}]
}, {
"symbol": "Gyy",
"name": "guanylylated 5′ end (cap G) diradical 9553N",
"mf": "C10H13N5O10P2",
"kind": "Nucleotide",
"oneLetter": "ϑ",
"ocl": {
"value": "fkhh`INCt\\J\\UENY{NCqmxM|EnNQJJJ[JIQJQHzIRLyxM^uUUUTkSULuQDSDHfP@",
"coordinates": "!BvuPfpDnDtEK_tPJHtXBH_TwPb@J_I`JHbGtgD}F@RxPBux`B_]^OTh}R_`CQ`B\\StXA~@C}~@Gx"
},
"mass": 425.1856780673293,
"monoisotopicMass": 425.01376563368,
"unsaturation": 14,
"elements": [{
"symbol": "C",
"number": 10
}, {
"symbol": "H",
"number": 13
}, {
"symbol": "N",
"number": 5
}, {
"symbol": "O",
"number": 10
}, {
"symbol": "P",
"number": 2
}]
}, {
"symbol": "Furp",
"name": "furan phosphate radical",
"mf": "C5H6O4P",
"kind": "RNAp",
"oneLetter": "⬠",
"ocl": {
"value": "dmtBPDpnAYcpRZ}eeYjii@@",
"coordinates": "!BNvw|Vso|kUl{[So|PPAGuU\\z`pP"
},
"mass": 161.072705703704,
"monoisotopicMass": 161.00037067008,
"unsaturation": 5,
"elements": [{
"symbol": "C",
"number": 5
}, {
"symbol": "H",
"number": 6
}, {
"symbol": "O",
"number": 4
}, {
"symbol": "P",
"number": 1
}]
}, {
"symbol": "Phg",
"ocl": {
"value": "dcNHPBPOEgEInVuWYj`@@@"
},
"name": "Phenyl glycine diradical",
"mf": "C8H7NO",
"kind": "aa",
"mass": 133.1475805880365,
"monoisotopicMass": 133.05276384961002,
"unsaturation": 10,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 1
}]
}, {
"symbol": "Hpg",
"ocl": {
"value": "dknDPBPp|V\\Tfy[WWYj`@`@@",
"coordinates": "!BbOq~@Ha}bOq~Oxa}bGwW_Wx?_c?W_Wx?"
},
"name": "4-hydroxyphenylglycine diradical",
"mf": "C8H7NO2",
"kind": "aa",
"mass": 149.14698551235477,
"monoisotopicMass": 149.04767846918,
"unsaturation": 10,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 2
}]
}, {
"symbol": "Dpg",
"ocl": {
"value": "dg^LPBS[CqYqR[emYTyj`BH@@",
"coordinates": "!BbOr~@Hb}bOr~Wxb}bKvWo[y_oe}HoY^}Uwt"
},
"name": "3,5-dihydroxyphenylglycine diradical",
"mf": "C8H7NO3",
"kind": "aa",
"mass": 165.14639043667304,
"monoisotopicMass": 165.04259308875,
"unsaturation": 10,
"elements": [{
"symbol": "C",
"number": 8
}, {
"symbol": "H",
"number": 7
}, {
"symbol": "N",
"number": 1
}, {
"symbol": "O",
"number": 3
}]
}, {
"symbol": "T",
"name": "Tritium",
"mf": "[3H]",
"ocl": {
"value": "eFAAYhBLCEX@",
"coordinates": "!B@@L"
},
"mass": 3.0160492779,
"monoisotopicMass": 3.0160492779,
"unsaturation": -1,
"elements": [{
"symbol": "H",
"number": 1,
"isotope": 3
}]
}];
const groupsObject = {};
groups.forEach(e => {
if (groupsObject[e.symbol]) {
console.log('The symbol ' + e.symbol + ' is used more than once');
}
groupsObject[e.symbol] = e;
});
/**
* Recreate a one letter sequence
* @param {object} mf
*/
function groupsToSequence(mf) {
mf = mf.replace(/\([^(]*\)/g, '');
let parts = mf.split(/(?=[A-Z ])/);
let usefulParts = [];
for (let part of parts) {
if (part === ' ') {
usefulParts.push(' ');
continue;
}
if (!part.match(/^[A-Z][a-z]{2,6}/)) continue;
if (groupsObject[part] && groupsObject[part].oneLetter) {
usefulParts.push(groupsObject[part].oneLetter);
} else {
usefulParts.push('?');
}
}
return usefulParts.join('').replace(/ +/g, ' ').trim();
}
function getIsotopeRatioInfo(value) {
let result = {
mass: 0,
monoisotopicMass: 0
};
let element = elementsAndStableIsotopesObject[value.atom];
if (!element) throw new Error(`Element not found: ${value.atom}`);
let isotopesArray = element.isotopes;
let ratios = normalize$3(value.ratio);
let max = Math.max(...ratios);
if (ratios.length > isotopesArray.length) {
throw new Error(`the number of specified ratios is bigger that the number of stable isotopes: ${value.atom}`);
}
for (let i = 0; i < ratios.length; i++) {
result.mass += ratios[i] * isotopesArray[i].mass;
if (max === ratios[i] && result.monoisotopicMass === 0) {
result.monoisotopicMass = isotopesArray[i].mass;
}
}
return result;
}
function normalize$3(array) {
let sum = array.reduce((prev, current) => prev + current, 0);
return array.map(a => a / sum);
}
/**
*
* @param {*} parts
* @param {*} [options={}]
*/
function getEA(parts) {
let results = {};
for (let part of parts) {
for (let line of part) {
switch (line.kind) {
case Kind.ISOTOPE:
{
let isotope = isotopesObject[line.value.isotope + line.value.atom];
if (!isotope) {
throw new Error(`Unknown isotope: ${line.value.isotope}${line.value.atom}`);
}
addMass(results, line.value.atom, isotope.mass * line.multiplier);
break;
}
case Kind.ISOTOPE_RATIO:
{
let isotopeRatioInfo = getIsotopeRatioInfo(line.value);
addMass(results, line.value.atom, isotopeRatioInfo.mass * line.multiplier);
break;
}
case Kind.ATOM:
{
let element = elementsObject[line.value];
if (!element) {
element = groupsObject[line.value];
if (!element) throw Error(`Unknown element: ${line.value}`);
// need to explode group ????
}
addMass(results, line.value, element.mass * line.multiplier);
break;
}
case Kind.CHARGE:
break;
default:
throw new Error('partToMF unhandled Kind: ', line.kind);
}
}
}
let eas = [];
let sum = 0;
for (let key in results) {
sum += results[key];
eas.push({
element: key,
mass: results[key]
});
}
eas.forEach(ea => {
ea.ratio = ea.mass / sum;
});
return eas;
}
function addMass(results, atom, mass) {
if (!results[atom]) results[atom] = 0;
results[atom] += mass;
}
/**
*
* @param {*} parts
* @param {*} [options={}]
*/
function getElements(parts) {
const elements = [];
for (const part of parts) {
for (const line of part) {
let number = line.multiplier;
switch (line.kind) {
case Kind.ATOM:
{
let symbol = line.value;
let element = elementsObject[symbol];
if (!element) {
throw new Error(`element unknown: ${symbol} - ${line}`);
}
addElement(elements, {
symbol,
number
});
break;
}
case Kind.ISOTOPE:
{
let element = elementsAndIsotopesObject[line.value.atom];
if (!element) {
throw new Error(`element unknown: ${part.value.atom} - ${line}`);
}
let isotope = element.isotopes.filter(a => a.nominal === line.value.isotope)[0];
if (!isotope) {
throw new Error(`isotope unknown: ${line.value.isotope} - ${line}`);
}
addElement(elements, {
symbol: line.value.atom,
number,
isotope: line.value.isotope
});
break;
}
default:
throw new Error(`unknown type: ${line.kind}`);
}
}
}
return elements;
}
function addElement(elements, newElement) {
for (let element of elements) {
if (element.symbol === newElement.symbol && element.isotope === newElement.isotope) {
element.number += newElement.number;
return;
}
}
elements.push(newElement);
}
/**
* Convert a MF part to an array of atoms
* This procedure will suppress the isotopes !
* This is mainly used to make queries
*/
function partToAtoms(part) {
let atoms = {};
for (let line of part) {
switch (line.kind) {
case Kind.ISOTOPE:
if (!atoms[line.value.atom]) atoms[line.value.atom] = 0;
atoms[line.value.atom] += line.multiplier;
break;
case Kind.ISOTOPE_RATIO:
if (!atoms[line.value.atom]) atoms[line.value.atom] = 0;
atoms[line.value.atom] += line.multiplier;
break;
case Kind.ATOM:
if (!atoms[line.value]) atoms[line.value] = 0;
atoms[line.value] += line.multiplier;
break;
case Kind.CHARGE:
break;
case Kind.ANCHOR:
break;
default:
throw new Error('partToMF unhandled Kind: ', line.kind);
}
}
return atoms;
}
function partToMF(part) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
let mf = [];
for (let line of part) {
switch (line.kind) {
case Kind.ISOTOPE:
if (line.multiplier !== 0) {
mf.push(`[${line.value.isotope}${line.value.atom}]${line.multiplier !== 1 ? line.multiplier : ''}`);
}
break;
case Kind.ISOTOPE_RATIO:
if (line.multiplier !== 0) {
mf.push(`${line.value.atom}{${line.value.ratio.join(',')}}${line.multiplier !== 1 ? line.multiplier : ''}`);
}
break;
case Kind.ATOM:
if (line.multiplier !== 0) {
mf.push(line.value + (line.multiplier !== 1 ? line.multiplier : ''));
}
break;
case Kind.CHARGE:
if (line.value === 0 || options.neutral) break;
mf.push(`(${line.value > 0 ? `+${line.value}` : line.value})`);
break;
}
}
return mf.join('');
}
/**
*
* @param {*} parts
* @param {*} [options={}]
*/
function getInfo$1(parts) {
let options = arguments.length > 1 && arguments[1] !== undefined ? arguments[1] : {};
let {
customUnsaturations = {},
emFieldName = 'monoisotopicMass',
msemFieldName = 'observedMonoisotopicMass'
} = options;
if (parts.length === 0) return {};
if (parts.length === 1) {
return getProcessedPart$1(parts[0], {
customUnsaturations,
emFieldName,
msemFieldName
});
}
let result = {
parts: []
};
for (let part of parts) {
result.parts.push(getProcessedPart$1(part, {
customUnsaturations,
emFieldName,
msemFieldName
}));
}
result[emFieldName] = 0;
result.mass = 0;
result.charge = 0;
result.unsaturation = 0;
result.atoms = {};
result.mf = result.parts.map(a => a.mf).join('.');
for (const part of result.parts) {
result.mass += part.mass;
result[emFieldName] += part[emFieldName];
result.charge += part.charge;
result.unsaturation += part.unsaturation;
for (const atom in part.atoms) {
if (!result.atoms[atom]) {
result.atoms[atom] = 0;
}
result.atoms[atom] += part.atoms[atom];
}
}
return result;
}
function getProcessedPart$1(part, options) {
let {
customUnsaturations,
emFieldName,
msemFieldName
} = options;
let currentPart = {
mass: 0,
charge: 0,
mf: '',
atoms: partToAtoms(part)
};
currentPart[emFieldName] = 0;
let unsaturation = 0;
let validUnsaturation = true;
currentPart.mf = partToMF(part);
for (let line of part) {
let currentElement = '';
switch (line.kind) {
case Kind.ATOM:
{
currentElement = line.value;
let element = elementsAndIsotopesObject[line.value];
// todo should we have a kind GROUP ?
if (!element) {
element = groupsObject[line.value];
if (!element) throw Error(`Unknown element: ${line.value}`);
if (!customUnsaturations[line.value]) {
customUnsaturations[line.value] = element.unsaturation;
}
}
if (!element) throw new Error(`Unknown element: ${line.value}`);
currentPart[emFieldName] += element.monoisotopicMass * line.multiplier;
currentPart.mass += element.mass * line.multiplier;
break;
}
case Kind.ISOTOPE:
{
currentElement = line.value.atom;
let isotope = isotopesObject[line.value.isotope + line.value.atom];
if (!isotope) {
throw new Error(`Unknown isotope: ${line.value.isotope}${line.value.atom}`);
}
currentPart[emFieldName] += isotope.mass * line.multiplier;
currentPart.mass += isotope.mass * line.multiplier;
break;
}
case Kind.ISOTOPE_RATIO:
{
currentElement = line.value.atom;
let isotopeRatioInfo = getIsotopeRatioInfo(line.value);
currentPart[emFieldName] += isotopeRatioInfo[emFieldName] * line.multiplier;
currentPart.mass += isotopeRatioInfo.mass * line.multiplier;
break;
}
case Kind.CHARGE:
currentPart.charge = line.value;
if (validUnsaturation) {
unsaturation -= line.value;
}
break;
default:
throw new Error('Unimplemented Kind in getInfo', line.kind);
}
if (currentElement) {
if (customUnsaturations[currentElement] !== undefined) {
unsaturation += customUnsaturations[currentElement] * line.multiplier;
} else if (unsaturationsObject[currentElement] !== undefined) {
unsaturation += unsaturationsObject[currentElement] * line.multiplier;
} else {
validUnsaturation = false;
}
}
}
// need to calculate the observedMonoisotopicMass
if (currentPart.charge) {
currentPart[msemFieldName] = (currentPart[emFieldName] - currentPart.charge * ELECTRON_MASS$1) / Math.abs(currentPart.charge);
}
if (validUnsaturation) {
currentPart.unsaturation = unsaturation / 2 + 1;
}
return currentPart;
}
/**
*
* @param {*} parts
* @param {*} options
*/
function getIsotopesInfo(parts) {
if (parts.length === 0) return [];
if (parts.length > 1) {
throw new Error('getIsotopesInfo can not be applied on multipart MF');
}
return getProcessedPart(parts[0]);
}
function getProcessedPart(part) {
let result = {
charge: 0,
isotopes: []
};
for (let line of part) {
switch (line.kind) {
case Kind.ISOTOPE:
{
let isotope = isotopesObject[line.value.isotope + line.value.atom];
if (!isotope) {
throw Error('unknown isotope:', line.value.atom, line.value.isotope);
}
result.isotopes.push({
atom: `[${line.value.isotope}${line.value.atom}]`,
number: line.multiplier,
distribution: [{
x: isotope.mass,
y: 1
}]
});
break;
}
case Kind.ISOTOPE_RATIO:
{
let element = elementsAndStableIsotopesObject[line.value.atom];
if (!element) throw new Error('unknown element:', line.value);
let distribution = getDistribution(element.isotopes, line.value.ratio);
result.isotopes.push({
atom: `${line.value.atom}{${line.value.ratio.join(',')}}`,
number: line.multiplier,
distribution
});
}
break;
case Kind.ATOM:
{
let element = elementsAndStableIsotopesObject[line.value];
if (!element) throw new Error('unknown element:', line.value);
result.isotopes.push({
atom: line.value,
number: line.multiplier,
distribution: element.isotopes.map(e => ({
x: e.mass,
y: e.abundance
}))
});
break;
}
case Kind.CHARGE:
result.charge += line.value;
break;
default:
throw new Error('partToMF unhandled Kind: ', line.kind);
}
}
return result;
}
function getDistribution(isotopesArray, ratio) {
let ratios = normalize$2(ratio);
let result = [];
if (ratios.length > isotopesArray.length) {
throw new Error(`the number of specified ratios is bigger that the number of stable isotopes: ${isotopesObject}`);
}
for (let i = 0; i < ratios.length; i++) {
result.push({
x: isotopesArray[i].mass,
y: ratios[i]
});
}
return result;
}
function normalize$2(array) {
let sum = array.reduce((prev, current) => prev + current, 0);
return array.map(a => a / sum);
}
/**
* Converts an array of mf elements to an array of formatting information
* @param {Array