react-cheminfo 0.28.0 → 0.30.0

package/lib/ir/core/detectIrFormat.js

@@ -0,0 +1,133 @@
+/**
+ * Which reader a dropped infrared file belongs to, decided from the file itself.
+ *
+ * The extension is the least reliable thing about a spectrum file: instruments
+ * export JCAMP as `.txt`, LIMS systems rename everything to `.dat`, and a user
+ * pasting into a text box has no extension at all. So the content decides and
+ * the name is consulted only when the content stayed silent.
+ */
+/**
+ * How much of the file the decision is taken on.
+ *
+ * Every marker looked for here sits in the header — the SPC flag pair in the
+ * first two bytes, `##TITLE=` at the very top of a JCAMP. Reading further would
+ * only cost a decode of the whole file.
+ */
+const HEADER_BYTES = 4096;
+/**
+ * Extensions that name a format outright, once the content has said nothing.
+ *
+ * A `Map` rather than an object, because the key comes off a file name the user
+ * chose: `spectrum.constructor` read out of an object literal answers with a
+ * function inherited from `Object.prototype`, which is neither a format nor
+ * `undefined` and so passes every check made of it.
+ */
+const EXTENSIONS = new Map([
+    ['jdx', 'jcamp'],
+    ['dx', 'jcamp'],
+    ['jcamp', 'jcamp'],
+    ['spc', 'spc'],
+    ['txt', 'text'],
+    ['csv', 'text'],
+    ['tsv', 'text'],
+    ['xy', 'text'],
+    ['dpt', 'text'],
+]);
+/**
+ * The one decoder the header is read through, kept because a drop of fifty
+ * files would otherwise build a hundred of them for four kilobytes each.
+ */
+const DECODER = new TextDecoder();
+/**
+ * Decide what a dropped file is, from its first bytes and only then its name.
+ *
+ * Returns `'unknown'` rather than guessing `'text'` for the two cases the
+ * readers cannot survive: nothing at all, and bytes that are plainly not text.
+ * Handing either to the text reader produces an empty spectrum and a message
+ * about missing columns, which sends whoever dropped the file looking in the
+ * wrong place.
+ * @param data - The file, or the pasted text.
+ * @param fileName - Its name, when it has one.
+ * @returns The format, or `'unknown'` when nothing in the file names one.
+ */
+export function detectIrFormat(data, fileName) {
+    if (isSpc(data))
+        return 'spc';
+    const header = stripByteOrderMark(readHeader(data)).trimStart();
+    if (header.startsWith('##'))
+        return 'jcamp';
+    const named = formatFromExtension(fileName);
+    if (named !== undefined)
+        return named;
+    if (header.length === 0)
+        return 'unknown';
+    // A binary file the SPC check did not claim decodes to replacement characters;
+    // a `.dpt` export of two columns decodes to digits. Telling them apart on the
+    // decode is what stops a stray binary from reaching the text reader.
+    if (header.includes('\uFFFD') || header.includes('\0'))
+        return 'unknown';
+    return 'text';
+}
+/**
+ * Whether the first bytes are an SPC file header.
+ *
+ * The second byte is the format version, and Thermo Galactic only ever wrote
+ * three: `0x4B` for the new LSB-first format, `0x4C` for MSB-first, and `0x4D`
+ * for the old format. Checked before anything is decoded, because putting a
+ * binary file through a UTF-8 decode turns its header into replacement
+ * characters that happen to match nothing — a right answer reached by luck.
+ * @param data - The file, or the pasted text.
+ * @returns Whether it looks like SPC.
+ */
+function isSpc(data) {
+    // A pasted string is never SPC: the bytes would not have survived the decode.
+    if (typeof data === 'string' || data.length < 2)
+        return false;
+    return SPC_VERSIONS.has(data[1]);
+}
+/**
+ * The format versions Thermo Galactic ever wrote, as the second byte states it.
+ *
+ * `0x4B` is the current LSB-first format, `0x4C` the MSB-first one, and `0x4D`
+ * the old format still exported by instruments of a certain age.
+ */
+const SPC_VERSIONS = new Set([0x4b, 0x4c, 0x4d]);
+/**
+ * The first bytes of the file, as text.
+ * @param data - The file, or the pasted text.
+ * @param length - How many bytes to read, defaulting to the whole header.
+ * @returns The decoded prefix; a byte sequence cut in half at the end decodes
+ * to a replacement character, which no marker looked for here contains.
+ */
+function readHeader(data, length = HEADER_BYTES) {
+    if (typeof data === 'string')
+        return data.slice(0, length);
+    return DECODER.decode(data.subarray(0, length));
+}
+/**
+ * Drop a leading UTF-8 byte order mark.
+ *
+ * This is the whole reason the header is normalised before it is tested: a
+ * `U+FEFF` in front of `##TITLE=` makes a plain `startsWith('##')` fail, and a
+ * BOM-prefixed JCAMP then goes silently to the text reader, which reads its
+ * records as unparsable lines and reports two columns of nothing.
+ * @param header - The decoded prefix.
+ * @returns The prefix without its mark.
+ */
+function stripByteOrderMark(header) {
+    return header.startsWith('\uFEFF') ? header.slice(1) : header;
+}
+/**
+ * The format a file name claims, used only once the content has said nothing.
+ * @param fileName - The name, when the file has one.
+ * @returns The format, or `undefined` when the extension names none.
+ */
+function formatFromExtension(fileName) {
+    if (fileName === undefined)
+        return undefined;
+    const extension = fileName.split('.').pop();
+    if (extension === undefined || extension === fileName)
+        return undefined;
+    return EXTENSIONS.get(extension.toLowerCase());
+}
+//# sourceMappingURL=detectIrFormat.js.map

package/lib/ir/core/detectIrFormat.js.map

@@ -0,0 +1 @@
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package/lib/ir/core/downloadSpectra.d.ts

@@ -0,0 +1,26 @@
+/**
+ * Handing spectra over as a file, from the list they are drawn from.
+ *
+ * Kept apart from `spectrumJcamp.ts` so that what a file holds can be tested
+ * without a DOM, and so that a page wanting the text for something other than a
+ * download — a POST to an ELN, a zip of a whole session — reaches for the writer
+ * and not for this.
+ */
+import type { IrMode, IrSpectrum } from './irSpectrum.ts';
+/**
+ * Download one spectrum, named after what the list calls it.
+ * @param spectrum - The spectrum.
+ * @param mode - The axis being read, used when the file named none.
+ */
+export declare function downloadIrSpectrum(spectrum: IrSpectrum, mode: IrMode): void;
+/**
+ * Download the whole list as one file.
+ *
+ * A list of one is saved under that spectrum's own name, since the file is that
+ * spectrum: a chemist who has one spectrum open and asks the panel for it should
+ * not have to work out which of their downloads `spectra.jdx` was.
+ * @param spectra - The spectra, in the order the list holds them.
+ * @param mode - The axis being read, used for a spectrum whose file named none.
+ */
+export declare function downloadIrSpectra(spectra: readonly IrSpectrum[], mode: IrMode): void;
+//# sourceMappingURL=downloadSpectra.d.ts.map

package/lib/ir/core/downloadSpectra.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"downloadSpectra.d.ts","sourceRoot":"","sources":["../../../src/ir/core/downloadSpectra.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAKH,OAAO,KAAK,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAQ1D;;;;GAIG;AACH,wBAAgB,kBAAkB,CAAC,QAAQ,EAAE,UAAU,EAAE,IAAI,EAAE,MAAM,GAAG,IAAI,CAM3E;AAED;;;;;;;;GAQG;AACH,wBAAgB,iBAAiB,CAC/B,OAAO,EAAE,SAAS,UAAU,EAAE,EAC9B,IAAI,EAAE,MAAM,GACX,IAAI,CAWN"}

package/lib/ir/core/downloadSpectra.js

@@ -0,0 +1,37 @@
+/**
+ * Handing spectra over as a file, from the list they are drawn from.
+ *
+ * Kept apart from `spectrumJcamp.ts` so that what a file holds can be tested
+ * without a DOM, and so that a page wanting the text for something other than a
+ * download — a POST to an ELN, a zip of a whole session — reaches for the writer
+ * and not for this.
+ */
+import { downloadText } from "../../download/core/downloadText.js";
+import { sanitizeFileName } from "../../download/core/sanitizeFileName.js";
+import { JCAMP_EXTENSION, JCAMP_MIME_TYPE, irSpectraToJcamp, irSpectrumToJcamp, } from "./spectrumJcamp.js";
+/**
+ * Download one spectrum, named after what the list calls it.
+ * @param spectrum - The spectrum.
+ * @param mode - The axis being read, used when the file named none.
+ */
+export function downloadIrSpectrum(spectrum, mode) {
+    downloadText(irSpectrumToJcamp(spectrum, mode), `${sanitizeFileName(spectrum.name, 'spectrum')}${JCAMP_EXTENSION}`, JCAMP_MIME_TYPE);
+}
+/**
+ * Download the whole list as one file.
+ *
+ * A list of one is saved under that spectrum's own name, since the file is that
+ * spectrum: a chemist who has one spectrum open and asks the panel for it should
+ * not have to work out which of their downloads `spectra.jdx` was.
+ * @param spectra - The spectra, in the order the list holds them.
+ * @param mode - The axis being read, used for a spectrum whose file named none.
+ */
+export function downloadIrSpectra(spectra, mode) {
+    const only = spectra.length === 1 ? spectra[0] : undefined;
+    if (only !== undefined) {
+        downloadIrSpectrum(only, mode);
+        return;
+    }
+    downloadText(irSpectraToJcamp(spectra, mode), `spectra${JCAMP_EXTENSION}`, JCAMP_MIME_TYPE);
+}
+//# sourceMappingURL=downloadSpectra.js.map

package/lib/ir/core/downloadSpectra.js.map

@@ -0,0 +1 @@
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package/lib/ir/core/fromJcamp.d.ts

@@ -0,0 +1,35 @@
+/**
+ * Read a JCAMP-DX file into infrared spectra.
+ *
+ * `ir-spectrum` does the reading, which matters for one reason worth stating: it
+ * adds an absorbance and a percent transmittance variable to every spectrum it
+ * builds, whichever of the two the instrument wrote. So a file exported as
+ * transmittance and one exported as absorbance arrive carrying both axes, and
+ * nothing downstream has to know which it was — or to do the conversion itself.
+ */
+import type { TextData } from 'cheminfo-types';
+import type { LoadedIrSpectrum } from './analysisSpectra.ts';
+/** How a JCAMP is read. */
+export interface IrJcampReadOptions {
+    /**
+     * The file's name, carried onto every spectrum it produced.
+     * @default undefined
+     */
+    fileName?: string;
+}
+/**
+ * Read every infrared spectrum a JCAMP-DX file holds.
+ *
+ * All of them, never the first: a JCAMP is a container, and an instrument
+ * exporting a sample beside its background writes both as blocks of one file.
+ * Taking only the first would quietly drop the block the chemist exported the
+ * file for, and would do it without an error, which is the worst way to lose
+ * data.
+ * @param data - The file, as bytes or as text.
+ * @param options - The file's name.
+ * @returns One entry per block, in the order the file wrote them.
+ * @throws {Error} When the file holds no readable spectrum, or when the
+ * converter gave up on it.
+ */
+export declare function fromJcamp(data: TextData, options?: IrJcampReadOptions): LoadedIrSpectrum[];
+//# sourceMappingURL=fromJcamp.d.ts.map

package/lib/ir/core/fromJcamp.d.ts.map

@@ -0,0 +1 @@
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package/lib/ir/core/fromJcamp.js

@@ -0,0 +1,48 @@
+/**
+ * Read a JCAMP-DX file into infrared spectra.
+ *
+ * `ir-spectrum` does the reading, which matters for one reason worth stating: it
+ * adds an absorbance and a percent transmittance variable to every spectrum it
+ * builds, whichever of the two the instrument wrote. So a file exported as
+ * transmittance and one exported as absorbance arrive carrying both axes, and
+ * nothing downstream has to know which it was — or to do the conversion itself.
+ */
+import { fromJcamp as irAnalysis } from 'ir-spectrum';
+import { describeSource, errorMessage } from "../../error/core/index.js";
+import { analysisSpectra } from "./analysisSpectra.js";
+/**
+ * Read every infrared spectrum a JCAMP-DX file holds.
+ *
+ * All of them, never the first: a JCAMP is a container, and an instrument
+ * exporting a sample beside its background writes both as blocks of one file.
+ * Taking only the first would quietly drop the block the chemist exported the
+ * file for, and would do it without an error, which is the worst way to lose
+ * data.
+ * @param data - The file, as bytes or as text.
+ * @param options - The file's name.
+ * @returns One entry per block, in the order the file wrote them.
+ * @throws {Error} When the file holds no readable spectrum, or when the
+ * converter gave up on it.
+ */
+export function fromJcamp(data, options = {}) {
+    const { fileName } = options;
+    let spectra;
+    try {
+        const origin = { format: 'jcamp' };
+        if (fileName !== undefined)
+            origin.fileName = fileName;
+        spectra = analysisSpectra(irAnalysis(data), origin);
+    }
+    catch (error) {
+        // The converter's own words are kept because they name the record it
+        // stopped on, which is more than anything written here could say — but they
+        // are said about nothing, and a chemist who has just dropped eleven files
+        // needs to know which of them this is.
+        throw new Error(`${describeSource(fileName)} could not be read as JCAMP-DX — the converter stopped on it with: ${errorMessage(error)}`, { cause: error });
+    }
+    if (spectra.length === 0) {
+        throw new Error(`${describeSource(fileName)} was read as JCAMP-DX but holds no infrared spectrum — no block in it carries an XY data record with at least two points.`);
+    }
+    return spectra;
+}
+//# sourceMappingURL=fromJcamp.js.map

package/lib/ir/core/fromJcamp.js.map

@@ -0,0 +1 @@
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package/lib/ir/core/fromSpc.d.ts

@@ -0,0 +1,30 @@
+/**
+ * Read a Thermo Galactic SPC file into infrared spectra.
+ *
+ * `ir-spectrum` does the reading, through `spc-parser`, and adds both value axes
+ * exactly as it does for a JCAMP — so an SPC and a JCAMP of the same measurement
+ * reach the viewer indistinguishable but for their `origin`.
+ */
+import type { LoadedIrSpectrum } from './analysisSpectra.ts';
+/** How an SPC file is read. */
+export interface IrSpcReadOptions {
+    /**
+     * The file's name, carried onto every spectrum it produced.
+     * @default undefined
+     */
+    fileName?: string;
+}
+/**
+ * Read every infrared spectrum an SPC file holds.
+ *
+ * SPC is a multi-file format in its own right — one file can carry a whole
+ * kinetic series — so every subfile becomes a spectrum, for the same reason
+ * every JCAMP block does.
+ * @param data - The file, as bytes.
+ * @param options - The file's name.
+ * @returns One entry per subfile, in the order the file wrote them.
+ * @throws {Error} When the file holds no readable spectrum, or when the parser
+ * gave up on it.
+ */
+export declare function fromSpc(data: ArrayBuffer | Uint8Array, options?: IrSpcReadOptions): LoadedIrSpectrum[];
+//# sourceMappingURL=fromSpc.d.ts.map

package/lib/ir/core/fromSpc.d.ts.map

@@ -0,0 +1 @@
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package/lib/ir/core/fromSpc.js

@@ -0,0 +1,40 @@
+/**
+ * Read a Thermo Galactic SPC file into infrared spectra.
+ *
+ * `ir-spectrum` does the reading, through `spc-parser`, and adds both value axes
+ * exactly as it does for a JCAMP — so an SPC and a JCAMP of the same measurement
+ * reach the viewer indistinguishable but for their `origin`.
+ */
+import { fromSPC as irAnalysis } from 'ir-spectrum';
+import { describeSource, errorMessage } from "../../error/core/index.js";
+import { analysisSpectra } from "./analysisSpectra.js";
+/**
+ * Read every infrared spectrum an SPC file holds.
+ *
+ * SPC is a multi-file format in its own right — one file can carry a whole
+ * kinetic series — so every subfile becomes a spectrum, for the same reason
+ * every JCAMP block does.
+ * @param data - The file, as bytes.
+ * @param options - The file's name.
+ * @returns One entry per subfile, in the order the file wrote them.
+ * @throws {Error} When the file holds no readable spectrum, or when the parser
+ * gave up on it.
+ */
+export function fromSpc(data, options = {}) {
+    const { fileName } = options;
+    let spectra;
+    try {
+        const origin = { format: 'spc' };
+        if (fileName !== undefined)
+            origin.fileName = fileName;
+        spectra = analysisSpectra(irAnalysis(data), origin);
+    }
+    catch (error) {
+        throw new Error(`${describeSource(fileName)} could not be read as SPC — the parser stopped on it with: ${errorMessage(error)}`, { cause: error });
+    }
+    if (spectra.length === 0) {
+        throw new Error(`${describeSource(fileName)} was read as SPC but holds no infrared spectrum — no subfile in it carries at least two points.`);
+    }
+    return spectra;
+}
+//# sourceMappingURL=fromSpc.js.map

package/lib/ir/core/fromSpc.js.map

@@ -0,0 +1 @@
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package/lib/ir/core/index.d.ts

@@ -0,0 +1,51 @@
+/**
+ * What an infrared spectrum is, and everything true of one that draws nothing.
+ *
+ * Reading a file, picking the bands, saying what each band might be, writing
+ * the spectra back out as JCAMP — none of it needs React, so a script that
+ * assigns a directory of spectra loads none.
+ *
+ * What is here is only what is true of infrared: that the axis runs from 4000
+ * down to 400, that a spectrum is read either as absorbance or as percent
+ * transmittance and a band points the other way in each, and that a wavenumber
+ * maps to a range of vibrations rather than to one. Nothing here knows what a
+ * glycan is, and nothing should: an infrared spectrum answers for whatever was
+ * put in the beam.
+ */
+export type { LoadedIrSpectrum } from './analysisSpectra.ts';
+export { analysisSpectra } from './analysisSpectra.ts';
+export type { AssignBandsOptions, AssignedBand } from './assignBands.ts';
+export { assignBands, bandLabel, countAssigned } from './assignBands.ts';
+export type { BandAssignment } from './bandAssignments.ts';
+export { BAND_ASSIGNMENTS } from './bandAssignments.ts';
+export type { BandLabelPlan, BandLabelPlanOptions } from './bandLabelPlan.ts';
+export { planBandLabels } from './bandLabelPlan.ts';
+export { detectIrFormat } from './detectIrFormat.ts';
+export { downloadIrSpectra, downloadIrSpectrum } from './downloadSpectra.ts';
+export type { IrJcampReadOptions } from './fromJcamp.ts';
+export type { IrSpcReadOptions } from './fromSpc.ts';
+export type { IrBand, IrBandStrength } from './irBand.ts';
+export { sameIrBand } from './irBand.ts';
+export type { IrCommand, IrCommandHandlers, IrCommandId, IrGesture, IrShortcut, RunIrCommand, } from './irCommands.ts';
+export { irCommandLabel, irCommands } from './irCommands.ts';
+export { LABEL_HEADROOM, X_DOMAIN_PADDING, Y_DOMAIN_PADDING, fittedTo, fullDomain, } from './irDomain.ts';
+export type { IrEditorHandle, ZoomToBandOptions } from './irEditorApi.ts';
+export { ABSORBANCE_DECIMALS, TRANSMITTANCE_DECIMALS, formatIrValue, formatWavenumber, shortModeLabel, } from './irFormat.ts';
+export { IR_MODES, IR_MODE_RULES, bandsPointDown, boxZoomOnly, otherIrMode, yAxisRules, yAxisTitle, zoomGestures, } from './irMode.ts';
+export type { CreateIrStateOptions, IrAction } from './irReducer.ts';
+export { createIrState, irReducer } from './irReducer.ts';
+export type { IrDomain, IrFormat, IrMeta, IrMetaField, IrMode, IrOrigin, IrSpectrum, IrTrace, } from './irSpectrum.ts';
+export { traceOf } from './irSpectrum.ts';
+export type { IrData, IrSettings, IrState, IrTool, IrView, PartialIrState, } from './irState.ts';
+export { DEFAULT_LABEL_LIMIT, DEFAULT_PICKING, DEFAULT_SETTINGS, DEFAULT_SIDE_PANEL, DEFAULT_SIDE_PANELS, MAXIMUM_LABEL_LIMIT, isIrWindow, mergeIrSettings, } from './irState.ts';
+export type { LoadIrSpectraOptions, LoadIrSpectraResult, } from './loadIrSpectra.ts';
+export { loadIrSpectra } from './loadIrSpectra.ts';
+export { BAND_HIT_RADIUS, nearestBandAt } from './nearestBand.ts';
+export type { PickBandsOptions } from './pickBands.ts';
+export { pickBands } from './pickBands.ts';
+export { DEFAULT_DATA_TYPE, JCAMP_EXTENSION, JCAMP_MIME_TYPE, irSpectraToJcamp, irSpectrumToJcamp, } from './spectrumJcamp.ts';
+export type { ToIrSpectrumOptions } from './toIrSpectrum.ts';
+export { toIrSpectra, toIrSpectrum } from './toIrSpectrum.ts';
+export type { IrSidePanelId } from './irSidePanels.ts';
+export { irSidePanels } from './irSidePanels.ts';
+//# sourceMappingURL=index.d.ts.map

package/lib/ir/core/index.d.ts.map

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package/lib/ir/core/index.js

@@ -0,0 +1,35 @@
+/**
+ * What an infrared spectrum is, and everything true of one that draws nothing.
+ *
+ * Reading a file, picking the bands, saying what each band might be, writing
+ * the spectra back out as JCAMP — none of it needs React, so a script that
+ * assigns a directory of spectra loads none.
+ *
+ * What is here is only what is true of infrared: that the axis runs from 4000
+ * down to 400, that a spectrum is read either as absorbance or as percent
+ * transmittance and a band points the other way in each, and that a wavenumber
+ * maps to a range of vibrations rather than to one. Nothing here knows what a
+ * glycan is, and nothing should: an infrared spectrum answers for whatever was
+ * put in the beam.
+ */
+export { analysisSpectra } from "./analysisSpectra.js";
+export { assignBands, bandLabel, countAssigned } from "./assignBands.js";
+export { BAND_ASSIGNMENTS } from "./bandAssignments.js";
+export { planBandLabels } from "./bandLabelPlan.js";
+export { detectIrFormat } from "./detectIrFormat.js";
+export { downloadIrSpectra, downloadIrSpectrum } from "./downloadSpectra.js";
+export { sameIrBand } from "./irBand.js";
+export { irCommandLabel, irCommands } from "./irCommands.js";
+export { LABEL_HEADROOM, X_DOMAIN_PADDING, Y_DOMAIN_PADDING, fittedTo, fullDomain, } from "./irDomain.js";
+export { ABSORBANCE_DECIMALS, TRANSMITTANCE_DECIMALS, formatIrValue, formatWavenumber, shortModeLabel, } from "./irFormat.js";
+export { IR_MODES, IR_MODE_RULES, bandsPointDown, boxZoomOnly, otherIrMode, yAxisRules, yAxisTitle, zoomGestures, } from "./irMode.js";
+export { createIrState, irReducer } from "./irReducer.js";
+export { traceOf } from "./irSpectrum.js";
+export { DEFAULT_LABEL_LIMIT, DEFAULT_PICKING, DEFAULT_SETTINGS, DEFAULT_SIDE_PANEL, DEFAULT_SIDE_PANELS, MAXIMUM_LABEL_LIMIT, isIrWindow, mergeIrSettings, } from "./irState.js";
+export { loadIrSpectra } from "./loadIrSpectra.js";
+export { BAND_HIT_RADIUS, nearestBandAt } from "./nearestBand.js";
+export { pickBands } from "./pickBands.js";
+export { DEFAULT_DATA_TYPE, JCAMP_EXTENSION, JCAMP_MIME_TYPE, irSpectraToJcamp, irSpectrumToJcamp, } from "./spectrumJcamp.js";
+export { toIrSpectra, toIrSpectrum } from "./toIrSpectrum.js";
+export { irSidePanels } from "./irSidePanels.js";
+//# sourceMappingURL=index.js.map

package/lib/ir/core/index.js.map

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package/lib/ir/core/irBand.d.ts

@@ -0,0 +1,45 @@
+/**
+ * One band picked out of a spectrum.
+ *
+ * A band is the infrared analogue of a mass spectrum's peak: the thing a chemist
+ * points at, names, and reads a functional group off. It carries both value axes
+ * for the same reason the spectrum does — the band a reader sees at 30 percent
+ * transmittance and the one a table calls strongly absorbing are one band, and
+ * making the caller convert to find out would be the conversion this package
+ * does not do.
+ */
+/**
+ * How strong a band is, in the letters a correlation table uses.
+ *
+ * `w` weak, `m` medium, `S` strong — `ir-spectrum` decides which from where the
+ * band sits between the spectrum's own extremes, so the letters are relative to
+ * the spectrum in hand rather than to an absolute absorbance. That is what a
+ * printed table means by them too.
+ */
+export type IrBandStrength = 'w' | 'm' | 'S';
+/** One band picked out of one spectrum. */
+export interface IrBand {
+    /** Identity of the spectrum it was picked from. */
+    spectrumId: string;
+    /** Where it sits, in cm⁻¹. */
+    wavenumber: number;
+    /** Its absorbance, which is what it was picked as a maximum of. */
+    absorbance: number;
+    /** Its percent transmittance, the same band read the other way up. */
+    transmittance: number;
+    /** How strong it is, relative to the spectrum it came from. */
+    strength: IrBandStrength;
+}
+/**
+ * Whether two bands are the same band.
+ *
+ * The wavenumber is compared exactly, and that is not an oversight: both numbers
+ * were read out of the same picked band, so either they are the very same
+ * measurement or they are two different bands. A tolerance here would declare a
+ * carbonyl pair thirty wavenumbers apart to be one band.
+ * @param current - What was last reported.
+ * @param next - What would be reported now.
+ * @returns Whether the report can be skipped.
+ */
+export declare function sameIrBand(current: IrBand | null, next: IrBand | null): boolean;
+//# sourceMappingURL=irBand.d.ts.map

package/lib/ir/core/irBand.d.ts.map

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package/lib/ir/core/irBand.js

@@ -0,0 +1,30 @@
+/**
+ * One band picked out of a spectrum.
+ *
+ * A band is the infrared analogue of a mass spectrum's peak: the thing a chemist
+ * points at, names, and reads a functional group off. It carries both value axes
+ * for the same reason the spectrum does — the band a reader sees at 30 percent
+ * transmittance and the one a table calls strongly absorbing are one band, and
+ * making the caller convert to find out would be the conversion this package
+ * does not do.
+ */
+/**
+ * Whether two bands are the same band.
+ *
+ * The wavenumber is compared exactly, and that is not an oversight: both numbers
+ * were read out of the same picked band, so either they are the very same
+ * measurement or they are two different bands. A tolerance here would declare a
+ * carbonyl pair thirty wavenumbers apart to be one band.
+ * @param current - What was last reported.
+ * @param next - What would be reported now.
+ * @returns Whether the report can be skipped.
+ */
+export function sameIrBand(current, next) {
+    if (current === next)
+        return true;
+    if (current === null || next === null)
+        return false;
+    return (current.spectrumId === next.spectrumId &&
+        current.wavenumber === next.wavenumber);
+}
+//# sourceMappingURL=irBand.js.map

package/lib/ir/core/irBand.js.map

@@ -0,0 +1 @@
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